01 Water ... Water (0.90) |
MP2/cc-pVTZ CP |
-4.57 |
01 Water ... Water (0.95) |
MP2/cc-pVTZ CP |
-4.88 |
01 Water ... Water (1.00) |
MP2/cc-pVTZ CP |
-4.89 |
01 Water ... Water (1.05) |
MP2/cc-pVTZ CP |
-4.72 |
01 Water ... Water (1.10) |
MP2/cc-pVTZ CP |
-4.45 |
01 Water ... Water (1.25) |
MP2/cc-pVTZ CP |
-3.46 |
01 Water ... Water (1.50) |
MP2/cc-pVTZ CP |
-2.11 |
01 Water ... Water (2.00) |
MP2/cc-pVTZ CP |
-0.87 |
02 Water ... MeOH (0.90) |
MP2/cc-pVTZ CP |
-5.19 |
02 Water ... MeOH (0.95) |
MP2/cc-pVTZ CP |
-5.55 |
02 Water ... MeOH (1.00) |
MP2/cc-pVTZ CP |
-5.57 |
02 Water ... MeOH (1.05) |
MP2/cc-pVTZ CP |
-5.38 |
02 Water ... MeOH (1.10) |
MP2/cc-pVTZ CP |
-5.08 |
02 Water ... MeOH (1.25) |
MP2/cc-pVTZ CP |
-3.94 |
02 Water ... MeOH (1.50) |
MP2/cc-pVTZ CP |
-2.39 |
02 Water ... MeOH (2.00) |
MP2/cc-pVTZ CP |
-0.95 |
03 Water ... MeNH2 (0.90) |
MP2/cc-pVTZ CP |
-6.49 |
03 Water ... MeNH2 (0.95) |
MP2/cc-pVTZ CP |
-6.87 |
03 Water ... MeNH2 (1.00) |
MP2/cc-pVTZ CP |
-6.88 |
03 Water ... MeNH2 (1.05) |
MP2/cc-pVTZ CP |
-6.65 |
03 Water ... MeNH2 (1.10) |
MP2/cc-pVTZ CP |
-6.28 |
03 Water ... MeNH2 (1.25) |
MP2/cc-pVTZ CP |
-4.92 |
03 Water ... MeNH2 (1.50) |
MP2/cc-pVTZ CP |
-2.98 |
03 Water ... MeNH2 (2.00) |
MP2/cc-pVTZ CP |
-1.14 |
04 Water ... Peptide (0.90) |
MP2/cc-pVTZ CP |
-7.63 |
04 Water ... Peptide (0.95) |
MP2/cc-pVTZ CP |
-8.06 |
04 Water ... Peptide (1.00) |
MP2/cc-pVTZ CP |
-8.08 |
04 Water ... Peptide (1.05) |
MP2/cc-pVTZ CP |
-7.84 |
04 Water ... Peptide (1.10) |
MP2/cc-pVTZ CP |
-7.46 |
04 Water ... Peptide (1.25) |
MP2/cc-pVTZ CP |
-5.99 |
04 Water ... Peptide (1.50) |
MP2/cc-pVTZ CP |
-3.83 |
04 Water ... Peptide (2.00) |
MP2/cc-pVTZ CP |
-1.44 |
05 MeOH ... MeOH (0.90) |
MP2/cc-pVTZ CP |
-5.28 |
05 MeOH ... MeOH (0.95) |
MP2/cc-pVTZ CP |
-5.69 |
05 MeOH ... MeOH (1.00) |
MP2/cc-pVTZ CP |
-5.75 |
05 MeOH ... MeOH (1.05) |
MP2/cc-pVTZ CP |
-5.58 |
05 MeOH ... MeOH (1.10) |
MP2/cc-pVTZ CP |
-5.28 |
05 MeOH ... MeOH (1.25) |
MP2/cc-pVTZ CP |
-4.14 |
05 MeOH ... MeOH (1.50) |
MP2/cc-pVTZ CP |
-2.52 |
05 MeOH ... MeOH (2.00) |
MP2/cc-pVTZ CP |
-1.01 |
06 MeOH ... MeNH2 (0.90) |
MP2/cc-pVTZ CP |
-6.97 |
06 MeOH ... MeNH2 (0.95) |
MP2/cc-pVTZ CP |
-7.47 |
06 MeOH ... MeNH2 (1.00) |
MP2/cc-pVTZ CP |
-7.54 |
06 MeOH ... MeNH2 (1.05) |
MP2/cc-pVTZ CP |
-7.34 |
06 MeOH ... MeNH2 (1.10) |
MP2/cc-pVTZ CP |
-6.97 |
06 MeOH ... MeNH2 (1.25) |
MP2/cc-pVTZ CP |
-5.5 |
06 MeOH ... MeNH2 (1.50) |
MP2/cc-pVTZ CP |
-3.35 |
06 MeOH ... MeNH2 (2.00) |
MP2/cc-pVTZ CP |
-1.27 |
07 MeOH ... Peptide (0.90) |
MP2/cc-pVTZ CP |
-7.63 |
07 MeOH ... Peptide (0.95) |
MP2/cc-pVTZ CP |
-8.14 |
07 MeOH ... Peptide (1.00) |
MP2/cc-pVTZ CP |
-8.22 |
07 MeOH ... Peptide (1.05) |
MP2/cc-pVTZ CP |
-8.02 |
07 MeOH ... Peptide (1.10) |
MP2/cc-pVTZ CP |
-7.66 |
07 MeOH ... Peptide (1.25) |
MP2/cc-pVTZ CP |
-6.18 |
07 MeOH ... Peptide (1.50) |
MP2/cc-pVTZ CP |
-3.65 |
07 MeOH ... Peptide (2.00) |
MP2/cc-pVTZ CP |
-1.1 |
08 MeOH ... Water (0.90) |
MP2/cc-pVTZ CP |
-4.59 |
08 MeOH ... Water (0.95) |
MP2/cc-pVTZ CP |
-4.95 |
08 MeOH ... Water (1.00) |
MP2/cc-pVTZ CP |
-5 |
08 MeOH ... Water (1.05) |
MP2/cc-pVTZ CP |
-4.85 |
08 MeOH ... Water (1.10) |
MP2/cc-pVTZ CP |
-4.59 |
08 MeOH ... Water (1.25) |
MP2/cc-pVTZ CP |
-3.59 |
08 MeOH ... Water (1.50) |
MP2/cc-pVTZ CP |
-2.2 |
08 MeOH ... Water (2.00) |
MP2/cc-pVTZ CP |
-0.91 |
09 MeNH2 ... MeOH (0.90) |
MP2/cc-pVTZ CP |
-2.81 |
09 MeNH2 ... MeOH (0.95) |
MP2/cc-pVTZ CP |
-3.04 |
09 MeNH2 ... MeOH (1.00) |
MP2/cc-pVTZ CP |
-3.04 |
09 MeNH2 ... MeOH (1.05) |
MP2/cc-pVTZ CP |
-2.9 |
09 MeNH2 ... MeOH (1.10) |
MP2/cc-pVTZ CP |
-2.69 |
09 MeNH2 ... MeOH (1.25) |
MP2/cc-pVTZ CP |
-1.98 |
09 MeNH2 ... MeOH (1.50) |
MP2/cc-pVTZ CP |
-1.1 |
09 MeNH2 ... MeOH (2.00) |
MP2/cc-pVTZ CP |
-0.39 |
10 MeNH2 ... MeNH2 (0.90) |
MP2/cc-pVTZ CP |
-3.7 |
10 MeNH2 ... MeNH2 (0.95) |
MP2/cc-pVTZ CP |
-4.09 |
10 MeNH2 ... MeNH2 (1.00) |
MP2/cc-pVTZ CP |
-4.15 |
10 MeNH2 ... MeNH2 (1.05) |
MP2/cc-pVTZ CP |
-4.01 |
10 MeNH2 ... MeNH2 (1.10) |
MP2/cc-pVTZ CP |
-3.75 |
10 MeNH2 ... MeNH2 (1.25) |
MP2/cc-pVTZ CP |
-2.79 |
10 MeNH2 ... MeNH2 (1.50) |
MP2/cc-pVTZ CP |
-1.31 |
10 MeNH2 ... MeNH2 (2.00) |
MP2/cc-pVTZ CP |
-0.39 |
11 MeNH2 ... Peptide (0.90) |
MP2/cc-pVTZ CP |
-4.95 |
11 MeNH2 ... Peptide (0.95) |
MP2/cc-pVTZ CP |
-5.36 |
11 MeNH2 ... Peptide (1.00) |
MP2/cc-pVTZ CP |
-5.41 |
11 MeNH2 ... Peptide (1.05) |
MP2/cc-pVTZ CP |
-5.24 |
11 MeNH2 ... Peptide (1.10) |
MP2/cc-pVTZ CP |
-4.94 |
11 MeNH2 ... Peptide (1.25) |
MP2/cc-pVTZ CP |
-3.21 |
11 MeNH2 ... Peptide (1.50) |
MP2/cc-pVTZ CP |
-1.4 |
11 MeNH2 ... Peptide (2.00) |
MP2/cc-pVTZ CP |
-0.46 |
12 MeNH2 ... Water (0.90) |
MP2/cc-pVTZ CP |
-6.75 |
12 MeNH2 ... Water (0.95) |
MP2/cc-pVTZ CP |
-7.2 |
12 MeNH2 ... Water (1.00) |
MP2/cc-pVTZ CP |
-7.25 |
12 MeNH2 ... Water (1.05) |
MP2/cc-pVTZ CP |
-7.03 |
12 MeNH2 ... Water (1.10) |
MP2/cc-pVTZ CP |
-6.66 |
12 MeNH2 ... Water (1.25) |
MP2/cc-pVTZ CP |
-5.22 |
12 MeNH2 ... Water (1.50) |
MP2/cc-pVTZ CP |
-3.15 |
12 MeNH2 ... Water (2.00) |
MP2/cc-pVTZ CP |
-1.2 |
13 Peptide ... MeOH (0.90) |
MP2/cc-pVTZ CP |
-5.67 |
13 Peptide ... MeOH (0.95) |
MP2/cc-pVTZ CP |
-6.11 |
13 Peptide ... MeOH (1.00) |
MP2/cc-pVTZ CP |
-6.18 |
13 Peptide ... MeOH (1.05) |
MP2/cc-pVTZ CP |
-6.03 |
13 Peptide ... MeOH (1.10) |
MP2/cc-pVTZ CP |
-5.74 |
13 Peptide ... MeOH (1.25) |
MP2/cc-pVTZ CP |
-4.6 |
13 Peptide ... MeOH (1.50) |
MP2/cc-pVTZ CP |
-2.95 |
13 Peptide ... MeOH (2.00) |
MP2/cc-pVTZ CP |
-1.3 |
14 Peptide ... MeNH2 (0.90) |
MP2/cc-pVTZ CP |
-6.81 |
14 Peptide ... MeNH2 (0.95) |
MP2/cc-pVTZ CP |
-7.34 |
14 Peptide ... MeNH2 (1.00) |
MP2/cc-pVTZ CP |
-7.45 |
14 Peptide ... MeNH2 (1.05) |
MP2/cc-pVTZ CP |
-7.29 |
14 Peptide ... MeNH2 (1.10) |
MP2/cc-pVTZ CP |
-6.97 |
14 Peptide ... MeNH2 (1.25) |
MP2/cc-pVTZ CP |
-5.61 |
14 Peptide ... MeNH2 (1.50) |
MP2/cc-pVTZ CP |
-3.55 |
14 Peptide ... MeNH2 (2.00) |
MP2/cc-pVTZ CP |
-1.49 |
15 Peptide ... Peptide (0.90) |
MP2/cc-pVTZ CP |
-8.02 |
15 Peptide ... Peptide (0.95) |
MP2/cc-pVTZ CP |
-8.53 |
15 Peptide ... Peptide (1.00) |
MP2/cc-pVTZ CP |
-8.62 |
15 Peptide ... Peptide (1.05) |
MP2/cc-pVTZ CP |
-8.45 |
15 Peptide ... Peptide (1.10) |
MP2/cc-pVTZ CP |
-8.1 |
15 Peptide ... Peptide (1.25) |
MP2/cc-pVTZ CP |
-6.66 |
15 Peptide ... Peptide (1.50) |
MP2/cc-pVTZ CP |
-4.42 |
15 Peptide ... Peptide (2.00) |
MP2/cc-pVTZ CP |
-1.77 |
16 Peptide ... Water (0.90) |
MP2/cc-pVTZ CP |
-4.7 |
16 Peptide ... Water (0.95) |
MP2/cc-pVTZ CP |
-5.06 |
16 Peptide ... Water (1.00) |
MP2/cc-pVTZ CP |
-5.12 |
16 Peptide ... Water (1.05) |
MP2/cc-pVTZ CP |
-4.98 |
16 Peptide ... Water (1.10) |
MP2/cc-pVTZ CP |
-4.74 |
16 Peptide ... Water (1.25) |
MP2/cc-pVTZ CP |
-3.79 |
16 Peptide ... Water (1.50) |
MP2/cc-pVTZ CP |
-2.45 |
16 Peptide ... Water (2.00) |
MP2/cc-pVTZ CP |
-1.13 |
17 Uracil ... Uracil (BP) (0.90) |
MP2/cc-pVTZ CP |
-15.7 |
17 Uracil ... Uracil (BP) (0.95) |
MP2/cc-pVTZ CP |
-16.9 |
17 Uracil ... Uracil (BP) (1.00) |
MP2/cc-pVTZ CP |
-17.18 |
17 Uracil ... Uracil (BP) (1.05) |
MP2/cc-pVTZ CP |
-16.86 |
17 Uracil ... Uracil (BP) (1.10) |
MP2/cc-pVTZ CP |
-16.17 |
17 Uracil ... Uracil (BP) (1.25) |
MP2/cc-pVTZ CP |
-13.15 |
17 Uracil ... Uracil (BP) (1.50) |
MP2/cc-pVTZ CP |
-8.35 |
17 Uracil ... Uracil (BP) (2.00) |
MP2/cc-pVTZ CP |
-3.33 |
18 Water ... Pyridine (0.90) |
MP2/cc-pVTZ CP |
-6.39 |
18 Water ... Pyridine (0.95) |
MP2/cc-pVTZ CP |
-6.8 |
18 Water ... Pyridine (1.00) |
MP2/cc-pVTZ CP |
-6.83 |
18 Water ... Pyridine (1.05) |
MP2/cc-pVTZ CP |
-6.62 |
18 Water ... Pyridine (1.10) |
MP2/cc-pVTZ CP |
-6.27 |
18 Water ... Pyridine (1.25) |
MP2/cc-pVTZ CP |
-4.93 |
18 Water ... Pyridine (1.50) |
MP2/cc-pVTZ CP |
-3.01 |
18 Water ... Pyridine (2.00) |
MP2/cc-pVTZ CP |
-1.19 |
19 MeOH ... Pyridine (0.90) |
MP2/cc-pVTZ CP |
-6.78 |
19 MeOH ... Pyridine (0.95) |
MP2/cc-pVTZ CP |
-7.31 |
19 MeOH ... Pyridine (1.00) |
MP2/cc-pVTZ CP |
-7.4 |
19 MeOH ... Pyridine (1.05) |
MP2/cc-pVTZ CP |
-7.23 |
19 MeOH ... Pyridine (1.10) |
MP2/cc-pVTZ CP |
-6.88 |
19 MeOH ... Pyridine (1.25) |
MP2/cc-pVTZ CP |
-5.48 |
19 MeOH ... Pyridine (1.50) |
MP2/cc-pVTZ CP |
-3.38 |
19 MeOH ... Pyridine (2.00) |
MP2/cc-pVTZ CP |
-1.33 |
20 AcOH ... AcOH (0.90) |
MP2/cc-pVTZ CP |
-17.45 |
20 AcOH ... AcOH (0.95) |
MP2/cc-pVTZ CP |
-18.79 |
20 AcOH ... AcOH (1.00) |
MP2/cc-pVTZ CP |
-19.09 |
20 AcOH ... AcOH (1.05) |
MP2/cc-pVTZ CP |
-18.72 |
20 AcOH ... AcOH (1.10) |
MP2/cc-pVTZ CP |
-17.94 |
20 AcOH ... AcOH (1.25) |
MP2/cc-pVTZ CP |
-14.56 |
20 AcOH ... AcOH (1.50) |
MP2/cc-pVTZ CP |
-9.21 |
20 AcOH ... AcOH (2.00) |
MP2/cc-pVTZ CP |
-3.59 |
21 AcNH2 ... AcNH2 (0.90) |
MP2/cc-pVTZ CP |
-14.93 |
21 AcNH2 ... AcNH2 (0.95) |
MP2/cc-pVTZ CP |
-16.03 |
21 AcNH2 ... AcNH2 (1.00) |
MP2/cc-pVTZ CP |
-16.26 |
21 AcNH2 ... AcNH2 (1.05) |
MP2/cc-pVTZ CP |
-15.94 |
21 AcNH2 ... AcNH2 (1.10) |
MP2/cc-pVTZ CP |
-15.26 |
21 AcNH2 ... AcNH2 (1.25) |
MP2/cc-pVTZ CP |
-12.42 |
21 AcNH2 ... AcNH2 (1.50) |
MP2/cc-pVTZ CP |
-8 |
21 AcNH2 ... AcNH2 (2.00) |
MP2/cc-pVTZ CP |
-3 |
22 AcOH ... Uracil (0.90) |
MP2/cc-pVTZ CP |
-17.9 |
22 AcOH ... Uracil (0.95) |
MP2/cc-pVTZ CP |
-19.19 |
22 AcOH ... Uracil (1.00) |
MP2/cc-pVTZ CP |
-19.49 |
22 AcOH ... Uracil (1.05) |
MP2/cc-pVTZ CP |
-19.15 |
22 AcOH ... Uracil (1.10) |
MP2/cc-pVTZ CP |
-18.41 |
22 AcOH ... Uracil (1.25) |
MP2/cc-pVTZ CP |
-15.14 |
22 AcOH ... Uracil (1.50) |
MP2/cc-pVTZ CP |
-9.86 |
22 AcOH ... Uracil (2.00) |
MP2/cc-pVTZ CP |
-4.15 |
23 AcNH2 ... Uracil (0.90) |
MP2/cc-pVTZ CP |
-17.7 |
23 AcNH2 ... Uracil (0.95) |
MP2/cc-pVTZ CP |
-18.89 |
23 AcNH2 ... Uracil (1.00) |
MP2/cc-pVTZ CP |
-19.19 |
23 AcNH2 ... Uracil (1.05) |
MP2/cc-pVTZ CP |
-18.9 |
23 AcNH2 ... Uracil (1.10) |
MP2/cc-pVTZ CP |
-18.22 |
23 AcNH2 ... Uracil (1.25) |
MP2/cc-pVTZ CP |
-15.21 |
23 AcNH2 ... Uracil (1.50) |
MP2/cc-pVTZ CP |
-10.23 |
23 AcNH2 ... Uracil (2.00) |
MP2/cc-pVTZ CP |
-4.65 |
24 Benzene ... Benzene (pi-pi) (0.90) |
MP2/cc-pVTZ CP |
-0.23 |
24 Benzene ... Benzene (pi-pi) (0.95) |
MP2/cc-pVTZ CP |
-2.07 |
24 Benzene ... Benzene (pi-pi) (1.00) |
MP2/cc-pVTZ CP |
-2.74 |
24 Benzene ... Benzene (pi-pi) (1.05) |
MP2/cc-pVTZ CP |
-2.8 |
24 Benzene ... Benzene (pi-pi) (1.10) |
MP2/cc-pVTZ CP |
-2.58 |
24 Benzene ... Benzene (pi-pi) (1.25) |
MP2/cc-pVTZ CP |
-1.54 |
24 Benzene ... Benzene (pi-pi) (1.50) |
MP2/cc-pVTZ CP |
-0.49 |
24 Benzene ... Benzene (pi-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.06 |
25 Pyridine ... Pyridine (pi-pi) (0.90) |
MP2/cc-pVTZ CP |
-1.32 |
25 Pyridine ... Pyridine (pi-pi) (0.95) |
MP2/cc-pVTZ CP |
-3.17 |
25 Pyridine ... Pyridine (pi-pi) (1.00) |
MP2/cc-pVTZ CP |
-3.83 |
25 Pyridine ... Pyridine (pi-pi) (1.05) |
MP2/cc-pVTZ CP |
-3.86 |
25 Pyridine ... Pyridine (pi-pi) (1.10) |
MP2/cc-pVTZ CP |
-3.58 |
25 Pyridine ... Pyridine (pi-pi) (1.25) |
MP2/cc-pVTZ CP |
-2.36 |
25 Pyridine ... Pyridine (pi-pi) (1.50) |
MP2/cc-pVTZ CP |
-0.96 |
25 Pyridine ... Pyridine (pi-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.24 |
26 Uracil ... Uracil (pi-pi) (0.90) |
MP2/cc-pVTZ CP |
-7.86 |
26 Uracil ... Uracil (pi-pi) (0.95) |
MP2/cc-pVTZ CP |
-9.5 |
26 Uracil ... Uracil (pi-pi) (1.00) |
MP2/cc-pVTZ CP |
-9.82 |
26 Uracil ... Uracil (pi-pi) (1.05) |
MP2/cc-pVTZ CP |
-9.43 |
26 Uracil ... Uracil (pi-pi) (1.10) |
MP2/cc-pVTZ CP |
-8.69 |
26 Uracil ... Uracil (pi-pi) (1.25) |
MP2/cc-pVTZ CP |
-6.07 |
26 Uracil ... Uracil (pi-pi) (1.50) |
MP2/cc-pVTZ CP |
-3.1 |
26 Uracil ... Uracil (pi-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.99 |
27 Benzene ... Pyridine (pi-pi) (0.90) |
MP2/cc-pVTZ CP |
-0.73 |
27 Benzene ... Pyridine (pi-pi) (0.95) |
MP2/cc-pVTZ CP |
-2.69 |
27 Benzene ... Pyridine (pi-pi) (1.00) |
MP2/cc-pVTZ CP |
-3.37 |
27 Benzene ... Pyridine (pi-pi) (1.05) |
MP2/cc-pVTZ CP |
-3.4 |
27 Benzene ... Pyridine (pi-pi) (1.10) |
MP2/cc-pVTZ CP |
-3.13 |
27 Benzene ... Pyridine (pi-pi) (1.25) |
MP2/cc-pVTZ CP |
-1.97 |
27 Benzene ... Pyridine (pi-pi) (1.50) |
MP2/cc-pVTZ CP |
-0.72 |
27 Benzene ... Pyridine (pi-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.15 |
28 Benzene ... Uracil (pi-pi) (0.90) |
MP2/cc-pVTZ CP |
-3.53 |
28 Benzene ... Uracil (pi-pi) (0.95) |
MP2/cc-pVTZ CP |
-5.22 |
28 Benzene ... Uracil (pi-pi) (1.00) |
MP2/cc-pVTZ CP |
-5.71 |
28 Benzene ... Uracil (pi-pi) (1.05) |
MP2/cc-pVTZ CP |
-5.55 |
28 Benzene ... Uracil (pi-pi) (1.10) |
MP2/cc-pVTZ CP |
-5.08 |
28 Benzene ... Uracil (pi-pi) (1.25) |
MP2/cc-pVTZ CP |
-3.29 |
28 Benzene ... Uracil (pi-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.36 |
28 Benzene ... Uracil (pi-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.25 |
29 Pyridine ... Uracil (pi-pi) (0.90) |
MP2/cc-pVTZ CP |
-3.74 |
29 Pyridine ... Uracil (pi-pi) (0.95) |
MP2/cc-pVTZ CP |
-6.17 |
29 Pyridine ... Uracil (pi-pi) (1.00) |
MP2/cc-pVTZ CP |
-6.81 |
29 Pyridine ... Uracil (pi-pi) (1.05) |
MP2/cc-pVTZ CP |
-6.58 |
29 Pyridine ... Uracil (pi-pi) (1.10) |
MP2/cc-pVTZ CP |
-5.97 |
29 Pyridine ... Uracil (pi-pi) (1.25) |
MP2/cc-pVTZ CP |
-3.87 |
29 Pyridine ... Uracil (pi-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.78 |
29 Pyridine ... Uracil (pi-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.53 |
30 Benzene ... Ethene (0.90) |
MP2/cc-pVTZ CP |
-0.26 |
30 Benzene ... Ethene (0.95) |
MP2/cc-pVTZ CP |
-1.13 |
30 Benzene ... Ethene (1.00) |
MP2/cc-pVTZ CP |
-1.41 |
30 Benzene ... Ethene (1.05) |
MP2/cc-pVTZ CP |
-1.4 |
30 Benzene ... Ethene (1.10) |
MP2/cc-pVTZ CP |
-1.26 |
30 Benzene ... Ethene (1.25) |
MP2/cc-pVTZ CP |
-0.69 |
30 Benzene ... Ethene (1.50) |
MP2/cc-pVTZ CP |
-0.17 |
30 Benzene ... Ethene (2.00) |
MP2/cc-pVTZ CP |
0.01 |
31 Uracil ... Ethene (0.90) |
MP2/cc-pVTZ CP |
-2.57 |
31 Uracil ... Ethene (0.95) |
MP2/cc-pVTZ CP |
-3.24 |
31 Uracil ... Ethene (1.00) |
MP2/cc-pVTZ CP |
-3.38 |
31 Uracil ... Ethene (1.05) |
MP2/cc-pVTZ CP |
-3.24 |
31 Uracil ... Ethene (1.10) |
MP2/cc-pVTZ CP |
-2.96 |
31 Uracil ... Ethene (1.25) |
MP2/cc-pVTZ CP |
-1.99 |
31 Uracil ... Ethene (1.50) |
MP2/cc-pVTZ CP |
-0.93 |
31 Uracil ... Ethene (2.00) |
MP2/cc-pVTZ CP |
-0.25 |
32 Uracil ... Ethyne (0.90) |
MP2/cc-pVTZ CP |
-2.79 |
32 Uracil ... Ethyne (0.95) |
MP2/cc-pVTZ CP |
-3.56 |
32 Uracil ... Ethyne (1.00) |
MP2/cc-pVTZ CP |
-3.74 |
32 Uracil ... Ethyne (1.05) |
MP2/cc-pVTZ CP |
-3.59 |
32 Uracil ... Ethyne (1.10) |
MP2/cc-pVTZ CP |
-3.29 |
32 Uracil ... Ethyne (1.25) |
MP2/cc-pVTZ CP |
-2.23 |
32 Uracil ... Ethyne (1.50) |
MP2/cc-pVTZ CP |
-1.04 |
32 Uracil ... Ethyne (2.00) |
MP2/cc-pVTZ CP |
-0.27 |
33 Pyridine ... Ethene (0.90) |
MP2/cc-pVTZ CP |
-0.89 |
33 Pyridine ... Ethene (0.95) |
MP2/cc-pVTZ CP |
-1.62 |
33 Pyridine ... Ethene (1.00) |
MP2/cc-pVTZ CP |
-1.86 |
33 Pyridine ... Ethene (1.05) |
MP2/cc-pVTZ CP |
-1.83 |
33 Pyridine ... Ethene (1.10) |
MP2/cc-pVTZ CP |
-1.67 |
33 Pyridine ... Ethene (1.25) |
MP2/cc-pVTZ CP |
-1.03 |
33 Pyridine ... Ethene (1.50) |
MP2/cc-pVTZ CP |
-0.37 |
33 Pyridine ... Ethene (2.00) |
MP2/cc-pVTZ CP |
-0.05 |
34 Pentane ... Pentane (0.90) |
MP2/cc-pVTZ CP |
-2.86 |
34 Pentane ... Pentane (0.95) |
MP2/cc-pVTZ CP |
-3.62 |
34 Pentane ... Pentane (1.00) |
MP2/cc-pVTZ CP |
-3.77 |
34 Pentane ... Pentane (1.05) |
MP2/cc-pVTZ CP |
-3.61 |
34 Pentane ... Pentane (1.10) |
MP2/cc-pVTZ CP |
-3.3 |
34 Pentane ... Pentane (1.25) |
MP2/cc-pVTZ CP |
-2.24 |
34 Pentane ... Pentane (1.50) |
MP2/cc-pVTZ CP |
-1.05 |
34 Pentane ... Pentane (2.00) |
MP2/cc-pVTZ CP |
-0.27 |
35 Neopentane ... Pentane (0.90) |
MP2/cc-pVTZ CP |
-1.85 |
35 Neopentane ... Pentane (0.95) |
MP2/cc-pVTZ CP |
-2.49 |
35 Neopentane ... Pentane (1.00) |
MP2/cc-pVTZ CP |
-2.61 |
35 Neopentane ... Pentane (1.05) |
MP2/cc-pVTZ CP |
-2.48 |
35 Neopentane ... Pentane (1.10) |
MP2/cc-pVTZ CP |
-2.25 |
35 Neopentane ... Pentane (1.25) |
MP2/cc-pVTZ CP |
-1.5 |
35 Neopentane ... Pentane (1.50) |
MP2/cc-pVTZ CP |
-0.7 |
35 Neopentane ... Pentane (2.00) |
MP2/cc-pVTZ CP |
-0.18 |
36 Neopentane ... Neopentane (0.90) |
MP2/cc-pVTZ CP |
-1.45 |
36 Neopentane ... Neopentane (0.95) |
MP2/cc-pVTZ CP |
-1.74 |
36 Neopentane ... Neopentane (1.00) |
MP2/cc-pVTZ CP |
-1.77 |
36 Neopentane ... Neopentane (1.05) |
MP2/cc-pVTZ CP |
-1.68 |
36 Neopentane ... Neopentane (1.10) |
MP2/cc-pVTZ CP |
-1.54 |
36 Neopentane ... Neopentane (1.25) |
MP2/cc-pVTZ CP |
-1.05 |
36 Neopentane ... Neopentane (1.50) |
MP2/cc-pVTZ CP |
-0.5 |
36 Neopentane ... Neopentane (2.00) |
MP2/cc-pVTZ CP |
-0.14 |
37 Cyclopentane ... Neopentane (0.90) |
MP2/cc-pVTZ CP |
-1.61 |
37 Cyclopentane ... Neopentane (0.95) |
MP2/cc-pVTZ CP |
-2.25 |
37 Cyclopentane ... Neopentane (1.00) |
MP2/cc-pVTZ CP |
-2.41 |
37 Cyclopentane ... Neopentane (1.05) |
MP2/cc-pVTZ CP |
-2.33 |
37 Cyclopentane ... Neopentane (1.10) |
MP2/cc-pVTZ CP |
-2.14 |
37 Cyclopentane ... Neopentane (1.25) |
MP2/cc-pVTZ CP |
-1.47 |
37 Cyclopentane ... Neopentane (1.50) |
MP2/cc-pVTZ CP |
-0.71 |
37 Cyclopentane ... Neopentane (2.00) |
MP2/cc-pVTZ CP |
-0.19 |
38 Cyclopentane ... Cyclopentane (0.90) |
MP2/cc-pVTZ CP |
-2.24 |
38 Cyclopentane ... Cyclopentane (0.95) |
MP2/cc-pVTZ CP |
-2.84 |
38 Cyclopentane ... Cyclopentane (1.00) |
MP2/cc-pVTZ CP |
-3 |
38 Cyclopentane ... Cyclopentane (1.05) |
MP2/cc-pVTZ CP |
-2.86 |
38 Cyclopentane ... Cyclopentane (1.10) |
MP2/cc-pVTZ CP |
-2.6 |
38 Cyclopentane ... Cyclopentane (1.25) |
MP2/cc-pVTZ CP |
-1.71 |
38 Cyclopentane ... Cyclopentane (1.50) |
MP2/cc-pVTZ CP |
-0.79 |
38 Cyclopentane ... Cyclopentane (2.00) |
MP2/cc-pVTZ CP |
-0.2 |
39 Benzene ... Cyclopentane (0.90) |
MP2/cc-pVTZ CP |
-2.16 |
39 Benzene ... Cyclopentane (0.95) |
MP2/cc-pVTZ CP |
-3.24 |
39 Benzene ... Cyclopentane (1.00) |
MP2/cc-pVTZ CP |
-3.57 |
39 Benzene ... Cyclopentane (1.05) |
MP2/cc-pVTZ CP |
-3.47 |
39 Benzene ... Cyclopentane (1.10) |
MP2/cc-pVTZ CP |
-3.17 |
39 Benzene ... Cyclopentane (1.25) |
MP2/cc-pVTZ CP |
-2.07 |
39 Benzene ... Cyclopentane (1.50) |
MP2/cc-pVTZ CP |
-0.9 |
39 Benzene ... Cyclopentane (2.00) |
MP2/cc-pVTZ CP |
-0.19 |
40 Benzene ... Neopentane (0.90) |
MP2/cc-pVTZ CP |
-1.86 |
40 Benzene ... Neopentane (0.95) |
MP2/cc-pVTZ CP |
-2.68 |
40 Benzene ... Neopentane (1.00) |
MP2/cc-pVTZ CP |
-2.89 |
40 Benzene ... Neopentane (1.05) |
MP2/cc-pVTZ CP |
-2.8 |
40 Benzene ... Neopentane (1.10) |
MP2/cc-pVTZ CP |
-2.57 |
40 Benzene ... Neopentane (1.25) |
MP2/cc-pVTZ CP |
-1.7 |
40 Benzene ... Neopentane (1.50) |
MP2/cc-pVTZ CP |
-0.77 |
40 Benzene ... Neopentane (2.00) |
MP2/cc-pVTZ CP |
-0.19 |
41 Uracil ... Pentane (0.90) |
MP2/cc-pVTZ CP |
-3.83 |
41 Uracil ... Pentane (0.95) |
MP2/cc-pVTZ CP |
-4.69 |
41 Uracil ... Pentane (1.00) |
MP2/cc-pVTZ CP |
-4.84 |
41 Uracil ... Pentane (1.05) |
MP2/cc-pVTZ CP |
-4.6 |
41 Uracil ... Pentane (1.10) |
MP2/cc-pVTZ CP |
-4.08 |
41 Uracil ... Pentane (1.25) |
MP2/cc-pVTZ CP |
-2.44 |
41 Uracil ... Pentane (1.50) |
MP2/cc-pVTZ CP |
-0.98 |
41 Uracil ... Pentane (2.00) |
MP2/cc-pVTZ CP |
-0.21 |
42 Uracil ... Cyclopentane (0.90) |
MP2/cc-pVTZ CP |
-3.05 |
42 Uracil ... Cyclopentane (0.95) |
MP2/cc-pVTZ CP |
-3.97 |
42 Uracil ... Cyclopentane (1.00) |
MP2/cc-pVTZ CP |
-4.13 |
42 Uracil ... Cyclopentane (1.05) |
MP2/cc-pVTZ CP |
-3.92 |
42 Uracil ... Cyclopentane (1.10) |
MP2/cc-pVTZ CP |
-3.54 |
42 Uracil ... Cyclopentane (1.25) |
MP2/cc-pVTZ CP |
-2.29 |
42 Uracil ... Cyclopentane (1.50) |
MP2/cc-pVTZ CP |
-1.02 |
42 Uracil ... Cyclopentane (2.00) |
MP2/cc-pVTZ CP |
-0.25 |
43 Uracil ... Neopentane (0.90) |
MP2/cc-pVTZ CP |
-2.87 |
43 Uracil ... Neopentane (0.95) |
MP2/cc-pVTZ CP |
-3.6 |
43 Uracil ... Neopentane (1.00) |
MP2/cc-pVTZ CP |
-3.7 |
43 Uracil ... Neopentane (1.05) |
MP2/cc-pVTZ CP |
-3.49 |
43 Uracil ... Neopentane (1.10) |
MP2/cc-pVTZ CP |
-3.15 |
43 Uracil ... Neopentane (1.25) |
MP2/cc-pVTZ CP |
-2.05 |
43 Uracil ... Neopentane (1.50) |
MP2/cc-pVTZ CP |
-0.92 |
43 Uracil ... Neopentane (2.00) |
MP2/cc-pVTZ CP |
-0.23 |
44 Ethene ... Pentane (0.90) |
MP2/cc-pVTZ CP |
-1.66 |
44 Ethene ... Pentane (0.95) |
MP2/cc-pVTZ CP |
-1.97 |
44 Ethene ... Pentane (1.00) |
MP2/cc-pVTZ CP |
-1.99 |
44 Ethene ... Pentane (1.05) |
MP2/cc-pVTZ CP |
-1.86 |
44 Ethene ... Pentane (1.10) |
MP2/cc-pVTZ CP |
-1.67 |
44 Ethene ... Pentane (1.25) |
MP2/cc-pVTZ CP |
-1.09 |
44 Ethene ... Pentane (1.50) |
MP2/cc-pVTZ CP |
-0.49 |
44 Ethene ... Pentane (2.00) |
MP2/cc-pVTZ CP |
-0.12 |
45 Ethyne ... Pentane (0.90) |
MP2/cc-pVTZ CP |
-1.13 |
45 Ethyne ... Pentane (0.95) |
MP2/cc-pVTZ CP |
-1.63 |
45 Ethyne ... Pentane (1.00) |
MP2/cc-pVTZ CP |
-1.75 |
45 Ethyne ... Pentane (1.05) |
MP2/cc-pVTZ CP |
-1.68 |
45 Ethyne ... Pentane (1.10) |
MP2/cc-pVTZ CP |
-1.52 |
45 Ethyne ... Pentane (1.25) |
MP2/cc-pVTZ CP |
-0.98 |
45 Ethyne ... Pentane (1.50) |
MP2/cc-pVTZ CP |
-0.42 |
45 Ethyne ... Pentane (2.00) |
MP2/cc-pVTZ CP |
-0.1 |
46 Peptide ... Pentane (0.90) |
MP2/cc-pVTZ CP |
-3.75 |
46 Peptide ... Pentane (0.95) |
MP2/cc-pVTZ CP |
-4.21 |
46 Peptide ... Pentane (1.00) |
MP2/cc-pVTZ CP |
-4.24 |
46 Peptide ... Pentane (1.05) |
MP2/cc-pVTZ CP |
-4.05 |
46 Peptide ... Pentane (1.10) |
MP2/cc-pVTZ CP |
-3.73 |
46 Peptide ... Pentane (1.25) |
MP2/cc-pVTZ CP |
-2.63 |
46 Peptide ... Pentane (1.50) |
MP2/cc-pVTZ CP |
-1.19 |
46 Peptide ... Pentane (2.00) |
MP2/cc-pVTZ CP |
-0.29 |
47 Benzene ... Benzene (TS) (0.90) |
MP2/cc-pVTZ CP |
-1.64 |
47 Benzene ... Benzene (TS) (0.95) |
MP2/cc-pVTZ CP |
-2.58 |
47 Benzene ... Benzene (TS) (1.00) |
MP2/cc-pVTZ CP |
-2.87 |
47 Benzene ... Benzene (TS) (1.05) |
MP2/cc-pVTZ CP |
-2.82 |
47 Benzene ... Benzene (TS) (1.10) |
MP2/cc-pVTZ CP |
-2.6 |
47 Benzene ... Benzene (TS) (1.25) |
MP2/cc-pVTZ CP |
-1.77 |
47 Benzene ... Benzene (TS) (1.50) |
MP2/cc-pVTZ CP |
-0.83 |
47 Benzene ... Benzene (TS) (2.00) |
MP2/cc-pVTZ CP |
-0.22 |
48 Pyridine ... Pyridine (TS) (0.90) |
MP2/cc-pVTZ CP |
-2.53 |
48 Pyridine ... Pyridine (TS) (0.95) |
MP2/cc-pVTZ CP |
-3.31 |
48 Pyridine ... Pyridine (TS) (1.00) |
MP2/cc-pVTZ CP |
-3.53 |
48 Pyridine ... Pyridine (TS) (1.05) |
MP2/cc-pVTZ CP |
-3.45 |
48 Pyridine ... Pyridine (TS) (1.10) |
MP2/cc-pVTZ CP |
-3.22 |
48 Pyridine ... Pyridine (TS) (1.25) |
MP2/cc-pVTZ CP |
-2.29 |
48 Pyridine ... Pyridine (TS) (1.50) |
MP2/cc-pVTZ CP |
-1.18 |
48 Pyridine ... Pyridine (TS) (2.00) |
MP2/cc-pVTZ CP |
-0.37 |
49 Benzene ... Pyridine (TS) (0.90) |
MP2/cc-pVTZ CP |
-2.09 |
49 Benzene ... Pyridine (TS) (0.95) |
MP2/cc-pVTZ CP |
-3.04 |
49 Benzene ... Pyridine (TS) (1.00) |
MP2/cc-pVTZ CP |
-3.32 |
49 Benzene ... Pyridine (TS) (1.05) |
MP2/cc-pVTZ CP |
-3.26 |
49 Benzene ... Pyridine (TS) (1.10) |
MP2/cc-pVTZ CP |
-3.02 |
49 Benzene ... Pyridine (TS) (1.25) |
MP2/cc-pVTZ CP |
-2.1 |
49 Benzene ... Pyridine (TS) (1.50) |
MP2/cc-pVTZ CP |
-1.05 |
49 Benzene ... Pyridine (TS) (2.00) |
MP2/cc-pVTZ CP |
-0.33 |
50 Benzene ... Ethyne (CH-pi) (0.90) |
MP2/cc-pVTZ CP |
-1.87 |
50 Benzene ... Ethyne (CH-pi) (0.95) |
MP2/cc-pVTZ CP |
-2.65 |
50 Benzene ... Ethyne (CH-pi) (1.00) |
MP2/cc-pVTZ CP |
-2.86 |
50 Benzene ... Ethyne (CH-pi) (1.05) |
MP2/cc-pVTZ CP |
-2.79 |
50 Benzene ... Ethyne (CH-pi) (1.10) |
MP2/cc-pVTZ CP |
-2.58 |
50 Benzene ... Ethyne (CH-pi) (1.25) |
MP2/cc-pVTZ CP |
-1.79 |
50 Benzene ... Ethyne (CH-pi) (1.50) |
MP2/cc-pVTZ CP |
-0.89 |
50 Benzene ... Ethyne (CH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.27 |
51 Ethyne ... Ethyne (TS) (0.90) |
MP2/cc-pVTZ CP |
-1.21 |
51 Ethyne ... Ethyne (TS) (0.95) |
MP2/cc-pVTZ CP |
-1.47 |
51 Ethyne ... Ethyne (TS) (1.00) |
MP2/cc-pVTZ CP |
-1.52 |
51 Ethyne ... Ethyne (TS) (1.05) |
MP2/cc-pVTZ CP |
-1.46 |
51 Ethyne ... Ethyne (TS) (1.10) |
MP2/cc-pVTZ CP |
-1.35 |
51 Ethyne ... Ethyne (TS) (1.25) |
MP2/cc-pVTZ CP |
-0.93 |
51 Ethyne ... Ethyne (TS) (1.50) |
MP2/cc-pVTZ CP |
-0.46 |
51 Ethyne ... Ethyne (TS) (2.00) |
MP2/cc-pVTZ CP |
-0.14 |
52 Benzene ... AcOH (OH-pi) (0.90) |
MP2/cc-pVTZ CP |
-3.97 |
52 Benzene ... AcOH (OH-pi) (0.95) |
MP2/cc-pVTZ CP |
-4.58 |
52 Benzene ... AcOH (OH-pi) (1.00) |
MP2/cc-pVTZ CP |
-4.7 |
52 Benzene ... AcOH (OH-pi) (1.05) |
MP2/cc-pVTZ CP |
-4.55 |
52 Benzene ... AcOH (OH-pi) (1.10) |
MP2/cc-pVTZ CP |
-4.25 |
52 Benzene ... AcOH (OH-pi) (1.25) |
MP2/cc-pVTZ CP |
-3.13 |
52 Benzene ... AcOH (OH-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.7 |
52 Benzene ... AcOH (OH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.55 |
53 Benzene ... AcNH2 (NH-pi) (0.90) |
MP2/cc-pVTZ CP |
-3.79 |
53 Benzene ... AcNH2 (NH-pi) (0.95) |
MP2/cc-pVTZ CP |
-4.27 |
53 Benzene ... AcNH2 (NH-pi) (1.00) |
MP2/cc-pVTZ CP |
-4.36 |
53 Benzene ... AcNH2 (NH-pi) (1.05) |
MP2/cc-pVTZ CP |
-4.23 |
53 Benzene ... AcNH2 (NH-pi) (1.10) |
MP2/cc-pVTZ CP |
-3.97 |
53 Benzene ... AcNH2 (NH-pi) (1.25) |
MP2/cc-pVTZ CP |
-2.97 |
53 Benzene ... AcNH2 (NH-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.65 |
53 Benzene ... AcNH2 (NH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.48 |
54 Benzene ... Water (OH-pi) (0.90) |
MP2/cc-pVTZ CP |
-2.8 |
54 Benzene ... Water (OH-pi) (0.95) |
MP2/cc-pVTZ CP |
-3.21 |
54 Benzene ... Water (OH-pi) (1.00) |
MP2/cc-pVTZ CP |
-3.27 |
54 Benzene ... Water (OH-pi) (1.05) |
MP2/cc-pVTZ CP |
-3.13 |
54 Benzene ... Water (OH-pi) (1.10) |
MP2/cc-pVTZ CP |
-2.9 |
54 Benzene ... Water (OH-pi) (1.25) |
MP2/cc-pVTZ CP |
-2.1 |
54 Benzene ... Water (OH-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.16 |
54 Benzene ... Water (OH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.42 |
55 Benzene ... MeOH (OH-pi) (0.90) |
MP2/cc-pVTZ CP |
-3.45 |
55 Benzene ... MeOH (OH-pi) (0.95) |
MP2/cc-pVTZ CP |
-4.05 |
55 Benzene ... MeOH (OH-pi) (1.00) |
MP2/cc-pVTZ CP |
-4.19 |
55 Benzene ... MeOH (OH-pi) (1.05) |
MP2/cc-pVTZ CP |
-4.07 |
55 Benzene ... MeOH (OH-pi) (1.10) |
MP2/cc-pVTZ CP |
-3.8 |
55 Benzene ... MeOH (OH-pi) (1.25) |
MP2/cc-pVTZ CP |
-2.8 |
55 Benzene ... MeOH (OH-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.53 |
55 Benzene ... MeOH (OH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.52 |
56 Benzene ... MeNH2 (NH-pi) (0.90) |
MP2/cc-pVTZ CP |
-2.51 |
56 Benzene ... MeNH2 (NH-pi) (0.95) |
MP2/cc-pVTZ CP |
-3.09 |
56 Benzene ... MeNH2 (NH-pi) (1.00) |
MP2/cc-pVTZ CP |
-3.23 |
56 Benzene ... MeNH2 (NH-pi) (1.05) |
MP2/cc-pVTZ CP |
-3.12 |
56 Benzene ... MeNH2 (NH-pi) (1.10) |
MP2/cc-pVTZ CP |
-2.86 |
56 Benzene ... MeNH2 (NH-pi) (1.25) |
MP2/cc-pVTZ CP |
-1.95 |
56 Benzene ... MeNH2 (NH-pi) (1.50) |
MP2/cc-pVTZ CP |
-0.94 |
56 Benzene ... MeNH2 (NH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.26 |
57 Benzene ... Peptide (NH-pi) (0.90) |
MP2/cc-pVTZ CP |
-3.75 |
57 Benzene ... Peptide (NH-pi) (0.95) |
MP2/cc-pVTZ CP |
-4.96 |
57 Benzene ... Peptide (NH-pi) (1.00) |
MP2/cc-pVTZ CP |
-5.28 |
57 Benzene ... Peptide (NH-pi) (1.05) |
MP2/cc-pVTZ CP |
-5.14 |
57 Benzene ... Peptide (NH-pi) (1.10) |
MP2/cc-pVTZ CP |
-4.78 |
57 Benzene ... Peptide (NH-pi) (1.25) |
MP2/cc-pVTZ CP |
-3.41 |
57 Benzene ... Peptide (NH-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.8 |
57 Benzene ... Peptide (NH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.62 |
58 Pyridine ... Pyridine (CH-N) (0.90) |
MP2/cc-pVTZ CP |
-2.8 |
58 Pyridine ... Pyridine (CH-N) (0.95) |
MP2/cc-pVTZ CP |
-3.82 |
58 Pyridine ... Pyridine (CH-N) (1.00) |
MP2/cc-pVTZ CP |
-4.15 |
58 Pyridine ... Pyridine (CH-N) (1.05) |
MP2/cc-pVTZ CP |
-3.89 |
58 Pyridine ... Pyridine (CH-N) (1.10) |
MP2/cc-pVTZ CP |
-3.45 |
58 Pyridine ... Pyridine (CH-N) (1.25) |
MP2/cc-pVTZ CP |
-2.18 |
58 Pyridine ... Pyridine (CH-N) (1.50) |
MP2/cc-pVTZ CP |
-1.01 |
58 Pyridine ... Pyridine (CH-N) (2.00) |
MP2/cc-pVTZ CP |
-0.28 |
59 Ethyne ... Water (CH-O) (0.90) |
MP2/cc-pVTZ CP |
-2.52 |
59 Ethyne ... Water (CH-O) (0.95) |
MP2/cc-pVTZ CP |
-2.8 |
59 Ethyne ... Water (CH-O) (1.00) |
MP2/cc-pVTZ CP |
-2.85 |
59 Ethyne ... Water (CH-O) (1.05) |
MP2/cc-pVTZ CP |
-2.76 |
59 Ethyne ... Water (CH-O) (1.10) |
MP2/cc-pVTZ CP |
-2.6 |
59 Ethyne ... Water (CH-O) (1.25) |
MP2/cc-pVTZ CP |
-1.98 |
59 Ethyne ... Water (CH-O) (1.50) |
MP2/cc-pVTZ CP |
-1.17 |
59 Ethyne ... Water (CH-O) (2.00) |
MP2/cc-pVTZ CP |
-0.46 |
60 Ethyne ... AcOH (OH-pi) (0.90) |
MP2/cc-pVTZ CP |
-4.28 |
60 Ethyne ... AcOH (OH-pi) (0.95) |
MP2/cc-pVTZ CP |
-4.78 |
60 Ethyne ... AcOH (OH-pi) (1.00) |
MP2/cc-pVTZ CP |
-4.86 |
60 Ethyne ... AcOH (OH-pi) (1.05) |
MP2/cc-pVTZ CP |
-4.69 |
60 Ethyne ... AcOH (OH-pi) (1.10) |
MP2/cc-pVTZ CP |
-4.39 |
60 Ethyne ... AcOH (OH-pi) (1.25) |
MP2/cc-pVTZ CP |
-3.26 |
60 Ethyne ... AcOH (OH-pi) (1.50) |
MP2/cc-pVTZ CP |
-1.77 |
60 Ethyne ... AcOH (OH-pi) (2.00) |
MP2/cc-pVTZ CP |
-0.56 |
61 Pentane ... AcOH (0.90) |
MP2/cc-pVTZ CP |
-2.7 |
61 Pentane ... AcOH (0.95) |
MP2/cc-pVTZ CP |
-2.9 |
61 Pentane ... AcOH (1.00) |
MP2/cc-pVTZ CP |
-2.88 |
61 Pentane ... AcOH (1.05) |
MP2/cc-pVTZ CP |
-2.73 |
61 Pentane ... AcOH (1.10) |
MP2/cc-pVTZ CP |
-2.52 |
61 Pentane ... AcOH (1.25) |
MP2/cc-pVTZ CP |
-1.79 |
61 Pentane ... AcOH (1.50) |
MP2/cc-pVTZ CP |
-0.78 |
61 Pentane ... AcOH (2.00) |
MP2/cc-pVTZ CP |
-0.17 |
62 Pentane ... AcNH2 (0.90) |
MP2/cc-pVTZ CP |
-3.15 |
62 Pentane ... AcNH2 (0.95) |
MP2/cc-pVTZ CP |
-3.5 |
62 Pentane ... AcNH2 (1.00) |
MP2/cc-pVTZ CP |
-3.51 |
62 Pentane ... AcNH2 (1.05) |
MP2/cc-pVTZ CP |
-3.32 |
62 Pentane ... AcNH2 (1.10) |
MP2/cc-pVTZ CP |
-3.04 |
62 Pentane ... AcNH2 (1.25) |
MP2/cc-pVTZ CP |
-2.12 |
62 Pentane ... AcNH2 (1.50) |
MP2/cc-pVTZ CP |
-1.04 |
62 Pentane ... AcNH2 (2.00) |
MP2/cc-pVTZ CP |
-0.27 |
63 Benzene ... AcOH (0.90) |
MP2/cc-pVTZ CP |
-2.73 |
63 Benzene ... AcOH (0.95) |
MP2/cc-pVTZ CP |
-3.6 |
63 Benzene ... AcOH (1.00) |
MP2/cc-pVTZ CP |
-3.8 |
63 Benzene ... AcOH (1.05) |
MP2/cc-pVTZ CP |
-3.65 |
63 Benzene ... AcOH (1.10) |
MP2/cc-pVTZ CP |
-3.34 |
63 Benzene ... AcOH (1.25) |
MP2/cc-pVTZ CP |
-2.24 |
63 Benzene ... AcOH (1.50) |
MP2/cc-pVTZ CP |
-1.02 |
63 Benzene ... AcOH (2.00) |
MP2/cc-pVTZ CP |
-0.26 |
64 Peptide ... Ethene (0.90) |
MP2/cc-pVTZ CP |
-2.6 |
64 Peptide ... Ethene (0.95) |
MP2/cc-pVTZ CP |
-2.95 |
64 Peptide ... Ethene (1.00) |
MP2/cc-pVTZ CP |
-2.99 |
64 Peptide ... Ethene (1.05) |
MP2/cc-pVTZ CP |
-2.85 |
64 Peptide ... Ethene (1.10) |
MP2/cc-pVTZ CP |
-2.63 |
64 Peptide ... Ethene (1.25) |
MP2/cc-pVTZ CP |
-1.86 |
64 Peptide ... Ethene (1.50) |
MP2/cc-pVTZ CP |
-0.88 |
64 Peptide ... Ethene (2.00) |
MP2/cc-pVTZ CP |
-0.19 |
65 Pyridine ... Ethyne (0.90) |
MP2/cc-pVTZ CP |
-3.54 |
65 Pyridine ... Ethyne (0.95) |
MP2/cc-pVTZ CP |
-3.91 |
65 Pyridine ... Ethyne (1.00) |
MP2/cc-pVTZ CP |
-3.99 |
65 Pyridine ... Ethyne (1.05) |
MP2/cc-pVTZ CP |
-3.89 |
65 Pyridine ... Ethyne (1.10) |
MP2/cc-pVTZ CP |
-3.68 |
65 Pyridine ... Ethyne (1.25) |
MP2/cc-pVTZ CP |
-2.84 |
65 Pyridine ... Ethyne (1.50) |
MP2/cc-pVTZ CP |
-1.67 |
65 Pyridine ... Ethyne (2.00) |
MP2/cc-pVTZ CP |
-0.62 |
66 MeNH2 ... Pyridine (0.90) |
MP2/cc-pVTZ CP |
-3.45 |
66 MeNH2 ... Pyridine (0.95) |
MP2/cc-pVTZ CP |
-3.88 |
66 MeNH2 ... Pyridine (1.00) |
MP2/cc-pVTZ CP |
-3.97 |
66 MeNH2 ... Pyridine (1.05) |
MP2/cc-pVTZ CP |
-3.85 |
66 MeNH2 ... Pyridine (1.10) |
MP2/cc-pVTZ CP |
-3.62 |
66 MeNH2 ... Pyridine (1.25) |
MP2/cc-pVTZ CP |
-2.71 |
66 MeNH2 ... Pyridine (1.50) |
MP2/cc-pVTZ CP |
-1.5 |
66 MeNH2 ... Pyridine (2.00) |
MP2/cc-pVTZ CP |
-0.49 |