Benchmark Energy & Geometry Database
Back to Datasets
Unit:
kcal/mol
a.u.
kJ/mol
eV
Attention: Columns are sorted alphabetically
Save all structures (zip)
Show all hidden columns
Dataset name:
SCAI - Representative Amino Acid Side Chain Interactions in Proteins
system name
optimization level
Hide
AMBER ff03 noCP
AMBER ff03 (Force-field) noCP
Hide
CCSD(T) /CBS CP
CCSD(T) /CBS(aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba) CP
Hide
DFT TPSS/TZVP noCP
DFT TPSS/TZVP noCP
Hide
DFT-D TPSS/TZVP noCP
DFT-D TPSS/TZVP(counterpoise correction is included in parametrization of empirical dispersion term) noCP
Hide
DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
DFT-SAPT PBE0AC/aug-cc-pVDZ(estimate of higher-order terms) noCP
Hide
DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
DFT-SAPT PBE0AC/aug-cc-pVDZ(first-order electrostatics) noCP
Hide
DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
DFT-SAPT PBE0AC/aug-cc-pVDZ(first-order repulsion) noCP
Hide
DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
DFT-SAPT PBE0AC/aug-cc-pVDZ(second-order dispersion) noCP
Hide
DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
DFT-SAPT PBE0AC/aug-cc-pVDZ(second-order induction) noCP
Hide
DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
DFT-SAPT PBE0AC/aug-cc-pVDZ(The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev) noCP
Hide
OPLS-AA/L noCP
OPLS-AA/L (Force-field) noCP
Hide
RI-DFT-D TPSS/TZVP noCP
RI-DFT-D TPSS/TZVP(counterpoise correction is included in parametrization of empirical dispersion term) noCP
Hide
RI-MP2 /aug-cc-pVDZ CP
RI-MP2 /aug-cc-pVDZ( ) CP
Hide
RI-MP2 /aug-cc-pVTZ CP
RI-MP2 /aug-cc-pVTZ CP
Hide
SCS(MI)-MP2 /cc-pVTZ CP
SCS(MI)-MP2 /cc-pVTZ(SCS scaling factors: cPS = 1,75, cAS = 0,17) CP
AL1
DFT TPSS/TZVP noCP
-0.98
-1.07
0.71
-1.31
-0.1
-0.66
2
-2.21
-0.02
-0.82
-1
-1.32
-0.76
-0.93
-0.6
DH(N)1
DFT TPSS/TZVP noCP
-7.8
-17.97
-16.26
-19.29
-6.4
-26.38
33
-8.89
-8.09
-16.05
-10.9
-19.03
-16.81
-17.94
-17.68
DH1
DFT TPSS/TZVP noCP
-22.36
-30.64
-28.83
-31.47
-6.85
-35.96
35
-9.24
-12.1
-28.35
-12.2
-31.3
-29.88
-30.91
-31.06
FF1
DFT TPSS/TZVP noCP
-2.26
-2.33
1.11
-2.07
-0.26
-0.65
3
-4.08
-0.13
-2.01
-1.97
-2.15
-2.85
-3.04
-2.19
II1
DFT TPSS/TZVP noCP
-1.17
-1.24
0.62
-1.39
-0.09
-0.56
1
-2.23
-0.02
-1.01
-1.13
-1.47
-0.98
-1.11
-0.8
IL1
DFT TPSS/TZVP noCP
-1.36
-1.39
0.06
-1.68
-0.04
-0.25
0
-1.83
-0.01
-1.29
-1.19
-1.7
-1.28
-1.35
-1.12
KE(N)1
DFT TPSS/TZVP noCP
-9.11
-10.76
-9.81
-12.6
-1.09
-9.52
6
-4.2
-1.84
-9.87
-8.8
-12.51
-10.36
-10.65
-10.5
KE1
DFT TPSS/TZVP noCP
-103.57
-108.4
-108.27
-110.9
-3.16
-96.03
7
-4.52
-9.99
-105.78
-106.02
-110.86
-107.36
-107.75
-105.64
LG1
DFT TPSS/TZVP noCP
-0.63
-0.77
-0.09
-1.02
-0.02
-0.12
0
-0.99
-0.01
-0.71
-0.75
-1
-0.66
-0.71
-0.56
LL1
DFT TPSS/TZVP noCP
-1.56
-1.62
0
-1.93
-0.03
-0.21
0
-1.98
-0.01
-1.52
-1.4
-1.96
-1.54
-1.6
-1.36
LT1
DFT TPSS/TZVP noCP
-0.97
-1.09
0.02
-1.4
-0.04
-0.29
0
-1.52
-0.02
-0.99
-0.91
-1.36
-0.95
-1.02
-0.83
LW1
DFT TPSS/TZVP noCP
-3.51
-4.04
1
-3.97
-0.55
-2.42
6
-6.56
-0.25
-3.58
-3.46
-3.91
-4.38
-4.74
-3.88
LY1
DFT TPSS/TZVP noCP
-1.57
-1.72
0.96
-2.07
-0.22
-1.12
3
-3.7
-0.09
-1.34
-1.86
-1.88
-1.43
-1.66
-1.21
MC1
DFT TPSS/TZVP noCP
-1.78
-1.46
0.25
-1.48
-0.19
-0.98
2
-2.62
-0.12
-1.27
-2.01
-1.44
-1.22
-1.43
-0.93
MM1
DFT TPSS/TZVP noCP
-2.67
-2.03
1.22
-2.01
-0.38
-1.96
5
-4.38
-0.11
-1.56
-3.14
-1.94
-1.67
-2.01
-1.27
QN1
DFT TPSS/TZVP noCP
-8.84
-7.37
-5.66
-7.35
-1.66
-10.02
11
-4.17
-2.21
-6.83
-8.61
-7.31
-6.41
-6.92
-7.06
RD(N)1
DFT TPSS/TZVP noCP
0
-16.32
-14.71
-17.17
-2.57
-19.51
17
-6.39
-4.04
-14.68
-8.94
-17.01
-15.29
-15.92
-16.18
RD1
DFT TPSS/TZVP noCP
-90.37
-110.8
-110.6
-112.93
-6.25
-101.94
22
-7.21
-14.39
-107.52
-105.71
-112.73
-109.37
-110.21
-111.71
TS1
DFT TPSS/TZVP noCP
-4.17
-4.5
-3.36
-5.47
-0.25
-3.52
2
-2.71
-0.5
-4.05
-4.38
-5.41
-4.12
-4.3
-3.99
TT1
DFT TPSS/TZVP noCP
-7.46
-6.5
-4.81
-7.53
-1.37
-9.85
12
-4.96
-1.76
-5.27
-7.96
-7.32
-5.74
-6.28
-5.93
VL1
DFT TPSS/TZVP noCP
-1.01
-1.08
0.11
-1.34
-0.04
-0.26
0
-1.55
-0.01
-0.97
-0.81
-1.33
-0.94
-1.01
-0.81
VV1
DFT TPSS/TZVP noCP
-1.4
-1.39
0.44
-1.79
-0.12
-0.47
2
-2.53
-0.05
-1.18
-1.36
-1.83
-1.14
-1.28
-0.96
YP1
DFT TPSS/TZVP noCP
-3.09
-3.79
0.44
-4.06
-0.44
-2.25
5
-5.61
-0.28
-3.34
-3.05
-4.09
-3.78
-4.11
-3.32
YY1
DFT TPSS/TZVP noCP
-3.62
-4.66
1.35
-4.35
-0.79
-3.86
8
-7.88
-0.34
-3.94
-3.84
-4.31
-4.99
-5.51
-4.49
DFT-SAPT
PBE0AC/aug-cc-pVDZ(estimate of higher-order terms) noCP