2-pyridoxine ... 2-aminopyridine (0.9) |
MP2/cc-pVTZ CP |
-15.13 |
2-pyridoxine ... 2-aminopyridine (1.0) |
MP2/cc-pVTZ CP |
-16.7 |
2-pyridoxine ... 2-aminopyridine (1.2) |
MP2/cc-pVTZ CP |
-13.93 |
2-pyridoxine ... 2-aminopyridine (1.5) |
MP2/cc-pVTZ CP |
-8.18 |
2-pyridoxine ... 2-aminopyridine (2.0) |
MP2/cc-pVTZ CP |
-3.26 |
adenine ... thymine (stack) (0.9) |
MP2/cc-pVTZ CP |
-7.99 |
adenine ... thymine (stack) (1.0) |
MP2/cc-pVTZ CP |
-12.22 |
adenine ... thymine (stack) (1.2) |
MP2/cc-pVTZ CP |
-8.23 |
adenine ... thymine (stack) (1.5) |
MP2/cc-pVTZ CP |
-3.25 |
adenine ... thymine (stack) (2.0) |
MP2/cc-pVTZ CP |
-0.92 |
adenine ... thymine (WC) (0.9) |
MP2/cc-pVTZ CP |
-15.02 |
adenine ... thymine (WC) (1.0) |
MP2/cc-pVTZ CP |
-16.37 |
adenine ... thymine (WC) (1.2) |
MP2/cc-pVTZ CP |
-13.3 |
adenine ... thymine (WC) (1.5) |
MP2/cc-pVTZ CP |
-7.43 |
adenine ... thymine (WC) (2.0) |
MP2/cc-pVTZ CP |
-2.59 |
ammonia dimer (0.9) |
CCSD(T)/cc-pVQZ noCP |
-2.41 |
ammonia dimer (1.0) |
CCSD(T)/cc-pVQZ noCP |
-3.14 |
ammonia dimer (1.2) |
CCSD(T)/cc-pVQZ noCP |
-2.36 |
ammonia dimer (1.5) |
CCSD(T)/cc-pVQZ noCP |
-1.11 |
ammonia dimer (2.0) |
CCSD(T)/cc-pVQZ noCP |
-0.36 |
benzene ... ammonia (0.9) |
MP2/cc-pVTZ CP |
-2.04 |
benzene ... ammonia (1.0) |
MP2/cc-pVTZ CP |
-2.35 |
benzene ... ammonia (1.2) |
MP2/cc-pVTZ CP |
-1.75 |
benzene ... ammonia (1.5) |
MP2/cc-pVTZ CP |
-0.85 |
benzene ... ammonia (2.0) |
MP2/cc-pVTZ CP |
-0.28 |
benzene ... HCN (0.9) |
MP2/cc-pVTZ CP |
-4.02 |
benzene ... HCN (1.0) |
MP2/cc-pVTZ CP |
-4.52 |
benzene ... HCN (1.2) |
MP2/cc-pVTZ CP |
-3.68 |
benzene ... HCN (1.5) |
MP2/cc-pVTZ CP |
-2.09 |
benzene ... HCN (2.0) |
MP2/cc-pVTZ CP |
-0.85 |
benzene ... methane (0.9) |
MP2/cc-pVTZ CP |
-1.09 |
benzene ... methane (1.0) |
MP2/cc-pVTZ CP |
-1.5 |
benzene ... methane (1.2) |
MP2/cc-pVTZ CP |
-1.13 |
benzene ... methane (1.5) |
MP2/cc-pVTZ CP |
-0.48 |
benzene ... methane (2.0) |
MP2/cc-pVTZ CP |
-0.12 |
benzene ... water (0.9) |
MP2/cc-pVTZ CP |
-3.01 |
benzene ... water (1.0) |
MP2/cc-pVTZ CP |
-3.27 |
benzene ... water (1.2) |
MP2/cc-pVTZ CP |
-2.47 |
benzene ... water (1.5) |
MP2/cc-pVTZ CP |
-1.3 |
benzene ... water (2.0) |
MP2/cc-pVTZ CP |
-0.49 |
benzene dimer (stack) (0.9) |
MP2/cc-pVTZ CP |
-0.15 |
benzene dimer (stack) (1.0) |
MP2/cc-pVTZ CP |
-2.81 |
benzene dimer (stack) (1.2) |
MP2/cc-pVTZ CP |
-1.92 |
benzene dimer (stack) (1.5) |
MP2/cc-pVTZ CP |
-0.53 |
benzene dimer (stack) (2.0) |
MP2/cc-pVTZ CP |
-0.07 |
benzene dimer (T-shape) (0.9) |
MP2/cc-pVTZ CP |
-2.2 |
benzene dimer (T-shape) (1.0) |
MP2/cc-pVTZ CP |
-2.8 |
benzene dimer (T-shape) (1.2) |
MP2/cc-pVTZ CP |
-2.25 |
benzene dimer (T-shape) (1.5) |
MP2/cc-pVTZ CP |
-1.12 |
benzene dimer (T-shape) (2.0) |
MP2/cc-pVTZ CP |
-0.35 |
ethene ... ethyne (0.9) |
CCSD(T)/cc-pVQZ noCP |
-1.17 |
ethene ... ethyne (1.0) |
CCSD(T)/cc-pVQZ noCP |
-1.49 |
ethene ... ethyne (1.2) |
CCSD(T)/cc-pVQZ noCP |
-1.08 |
ethene ... ethyne (1.5) |
CCSD(T)/cc-pVQZ noCP |
-0.49 |
ethene ... ethyne (2.0) |
CCSD(T)/cc-pVQZ noCP |
-0.15 |
ethene dimer (0.9) |
CCSD(T)/cc-pVQZ noCP |
-0.68 |
ethene dimer (1.0) |
CCSD(T)/cc-pVQZ noCP |
-1.48 |
ethene dimer (1.2) |
CCSD(T)/cc-pVQZ noCP |
-0.81 |
ethene dimer (1.5) |
CCSD(T)/cc-pVQZ noCP |
-0.2 |
ethene dimer (2.0) |
CCSD(T)/cc-pVQZ noCP |
-0.03 |
formamide dimer (0.9) |
MP2/cc-pVTZ noCP |
-14.14 |
formamide dimer (1.0) |
MP2/cc-pVTZ noCP |
-15.95 |
formamide dimer (1.2) |
MP2/cc-pVTZ noCP |
-13.4 |
formamide dimer (1.5) |
MP2/cc-pVTZ noCP |
-8.1 |
formamide dimer (2.0) |
MP2/cc-pVTZ noCP |
-3.51 |
formic acid dimer (0.9) |
CCSD(T)/cc-pVTZ noCP |
-16.34 |
formic acid dimer (1.0) |
CCSD(T)/cc-pVTZ noCP |
-18.59 |
formic acid dimer (1.2) |
CCSD(T)/cc-pVTZ noCP |
-15.62 |
formic acid dimer (1.5) |
CCSD(T)/cc-pVTZ noCP |
-9.24 |
formic acid dimer (2.0) |
CCSD(T)/cc-pVTZ noCP |
-3.63 |
indole ... benzene (stack) (0.9) |
MP2/cc-pVTZ CP |
-2.13 |
indole ... benzene (stack) (1.0) |
MP2/cc-pVTZ CP |
-5.18 |
indole ... benzene (stack) (1.2) |
MP2/cc-pVTZ CP |
-3.61 |
indole ... benzene (stack) (1.5) |
MP2/cc-pVTZ CP |
-1.08 |
indole ... benzene (stack) (2.0) |
MP2/cc-pVTZ CP |
-0.1 |
indole ... benzene (T-shape) (0.9) |
MP2/cc-pVTZ CP |
-4.99 |
indole ... benzene (T-shape) (1.0) |
MP2/cc-pVTZ CP |
-5.74 |
indole ... benzene (T-shape) (1.2) |
MP2/cc-pVTZ CP |
-4.88 |
indole ... benzene (T-shape) (1.5) |
MP2/cc-pVTZ CP |
-2.8 |
indole ... benzene (T-shape) (2.0) |
MP2/cc-pVTZ CP |
-1.1 |
methane dimer (0.9) |
CCSD(T)/cc-pVTZ noCP |
-0.34 |
methane dimer (1.0) |
CCSD(T)/cc-pVTZ noCP |
-0.53 |
methane dimer (1.2) |
CCSD(T)/cc-pVTZ noCP |
-0.25 |
methane dimer (1.5) |
CCSD(T)/cc-pVTZ noCP |
-0.06 |
methane dimer (2.0) |
CCSD(T)/cc-pVTZ noCP |
-0.01 |
phenol dimer (0.9) |
MP2/cc-pVTZ CP |
-6.42 |
phenol dimer (1.0) |
MP2/cc-pVTZ CP |
-7.05 |
phenol dimer (1.2) |
MP2/cc-pVTZ CP |
-5.79 |
phenol dimer (1.5) |
MP2/cc-pVTZ CP |
-3.41 |
phenol dimer (2.0) |
MP2/cc-pVTZ CP |
-1.38 |
pyrazine dimer (0.9) |
MP2/cc-pVTZ CP |
-1.69 |
pyrazine dimer (1.0) |
MP2/cc-pVTZ CP |
-4.51 |
pyrazine dimer (1.2) |
MP2/cc-pVTZ CP |
-3.02 |
pyrazine dimer (1.5) |
MP2/cc-pVTZ CP |
-0.98 |
pyrazine dimer (2.0) |
MP2/cc-pVTZ CP |
-0.19 |
uracil dimer (HB) (0.9) |
MP2/cc-pVTZ CP |
-18.73 |
uracil dimer (HB) (1.0) |
MP2/cc-pVTZ CP |
-20.46 |
uracil dimer (HB) (1.2) |
MP2/cc-pVTZ CP |
-17.16 |
uracil dimer (HB) (1.5) |
MP2/cc-pVTZ CP |
-10.46 |
uracil dimer (HB) (2.0) |
MP2/cc-pVTZ CP |
-4.58 |
uracil dimer (stack) (0.9) |
MP2/cc-pVTZ CP |
-6.76 |
uracil dimer (stack) (1.0) |
MP2/cc-pVTZ CP |
-9.87 |
uracil dimer (stack) (1.2) |
MP2/cc-pVTZ CP |
-6.26 |
uracil dimer (stack) (1.5) |
MP2/cc-pVTZ CP |
-2.42 |
uracil dimer (stack) (2.0) |
MP2/cc-pVTZ CP |
-0.69 |
water dimer (0.9) |
CCSD(T)/cc-pVQZ noCP |
-4.32 |
water dimer (1.0) |
CCSD(T)/cc-pVQZ noCP |
-4.97 |
water dimer (1.2) |
CCSD(T)/cc-pVQZ noCP |
-4.04 |
water dimer (1.5) |
CCSD(T)/cc-pVQZ noCP |
-2.29 |
water dimer (2.0) |
CCSD(T)/cc-pVQZ noCP |
-0.96 |