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  Dataset name: SCAI - Representative Amino Acid Side Chain Interactions in Proteins
system name
optimization level
AMBER ff03 noCP
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CCSD(T) /CBS CP
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CCSD(T) /CBS CP
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DFT TPSS/TZVP noCP
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DFT-D TPSS/TZVP noCP
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DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
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DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
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DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
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DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
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DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
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DFT-SAPT PBE0AC/aug-cc-pVDZ noCP
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OPLS-AA/L noCP
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RI-DFT-D TPSS/TZVP noCP
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RI-MP2 /aug-cc-pVDZ CP
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RI-MP2 /aug-cc-pVTZ CP
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SCS(MI)-MP2 /cc-pVTZ CP
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AL1
DFT TPSS/TZVP noCP
-0.98
-1.07
-0.51
0.71
-1.31
-0.82
-0.66
2
-0.02
-2.21
-0.1
-1
-1.32
-0.76
-0.93
-0.6
DH(N)1
DFT TPSS/TZVP noCP
-7.8
-17.97
-17.61
-16.26
-19.29
-16.05
-26.38
33
-8.09
-8.89
-6.4
-10.9
-19.03
-16.81
-17.94
-17.68
DH1
DFT TPSS/TZVP noCP
-22.36
-30.64
-29.82
-28.83
-31.47
-28.35
-35.96
35
-12.1
-9.24
-6.85
-12.2
-31.3
-29.88
-30.91
-31.06
FF1
DFT TPSS/TZVP noCP
-2.26
-2.33
-1.89
1.11
-2.07
-2.01
-0.65
3
-0.13
-4.08
-0.26
-1.97
-2.15
-2.85
-3.04
-2.19
II1
DFT TPSS/TZVP noCP
-1.17
-1.24
-1.14
0.62
-1.39
-1.01
-0.56
1
-0.02
-2.23
-0.09
-1.13
-1.47
-0.98
-1.11
-0.8
IL1
DFT TPSS/TZVP noCP
-1.36
-1.39
-1.14
0.06
-1.68
-1.29
-0.25
0
-0.01
-1.83
-0.04
-1.19
-1.7
-1.28
-1.35
-1.12
KE(N)1
DFT TPSS/TZVP noCP
-9.11
-10.76
-10.38
-9.81
-12.6
-9.87
-9.52
6
-1.84
-4.2
-1.09
-8.8
-12.51
-10.36
-10.65
-10.5
KE1
DFT TPSS/TZVP noCP
-103.57
-108.4
-104.67
-108.27
-110.9
-105.78
-96.03
7
-9.99
-4.52
-3.16
-106.02
-110.86
-107.36
-107.75
-105.64
LG1
DFT TPSS/TZVP noCP
-0.63
-0.77
-0.3
-0.09
-1.02
-0.71
-0.12
0
-0.01
-0.99
-0.02
-0.75
-1
-0.66
-0.71
-0.56
LL1
DFT TPSS/TZVP noCP
-1.56
-1.62
-1.33
0
-1.93
-1.52
-0.21
0
-0.01
-1.98
-0.03
-1.4
-1.96
-1.54
-1.6
-1.36
LT1
DFT TPSS/TZVP noCP
-0.97
-1.09
-0.83
0.02
-1.4
-0.99
-0.29
0
-0.02
-1.52
-0.04
-0.91
-1.36
-0.95
-1.02
-0.83
LW1
DFT TPSS/TZVP noCP
-3.51
-4.04
-2.93
1
-3.97
-3.58
-2.42
6
-0.25
-6.56
-0.55
-3.46
-3.91
-4.38
-4.74
-3.88
LY1
DFT TPSS/TZVP noCP
-1.57
-1.72
-1.17
0.96
-2.07
-1.34
-1.12
3
-0.09
-3.7
-0.22
-1.86
-1.88
-1.43
-1.66
-1.21
MC1
DFT TPSS/TZVP noCP
-1.78
-1.46
-1.26
0.25
-1.48
-1.27
-0.98
2
-0.12
-2.62
-0.19
-2.01
-1.44
-1.22
-1.43
-0.93
MM1
DFT TPSS/TZVP noCP
-2.67
-2.03
-1.4
1.22
-2.01
-1.56
-1.96
5
-0.11
-4.38
-0.38
-3.14
-1.94
-1.67
-2.01
-1.27
QN1
DFT TPSS/TZVP noCP
-8.84
-7.37
-7.14
-5.66
-7.35
-6.83
-10.02
11
-2.21
-4.17
-1.66
-8.61
-7.31
-6.41
-6.92
-7.06
RD(N)1
DFT TPSS/TZVP noCP
0
-16.32
-15.57
-14.71
-17.17
-14.68
-19.51
17
-4.04
-6.39
-2.57
-8.94
-17.01
-15.29
-15.92
-16.18
RD1
DFT TPSS/TZVP noCP
-90.37
-110.8
-110.74
-110.6
-112.93
-107.52
-101.94
22
-14.39
-7.21
-6.25
-105.71
-112.73
-109.37
-110.21
-111.71
TS1
DFT TPSS/TZVP noCP
-4.17
-4.5
-4.03
-3.36
-5.47
-4.05
-3.52
2
-0.5
-2.71
-0.25
-4.38
-5.41
-4.12
-4.3
-3.99
TT1
DFT TPSS/TZVP noCP
-7.46
-6.5
-6.15
-4.81
-7.53
-5.27
-9.85
12
-1.76
-4.96
-1.37
-7.96
-7.32
-5.74
-6.28
-5.93
VL1
DFT TPSS/TZVP noCP
-1.01
-1.08
-0.86
0.11
-1.34
-0.97
-0.26
0
-0.01
-1.55
-0.04
-0.81
-1.33
-0.94
-1.01
-0.81
VV1
DFT TPSS/TZVP noCP
-1.4
-1.39
-0.9
0.44
-1.79
-1.18
-0.47
2
-0.05
-2.53
-0.12
-1.36
-1.83
-1.14
-1.28
-0.96
YP1
DFT TPSS/TZVP noCP
-3.09
-3.79
-1.67
0.44
-4.06
-3.34
-2.25
5
-0.28
-5.61
-0.44
-3.05
-4.09
-3.78
-4.11
-3.32
YY1
DFT TPSS/TZVP noCP
-3.62
-4.66
-3.7
1.35
-4.35
-3.94
-3.86
8
-0.34
-7.88
-0.79
-3.84
-4.31
-4.99
-5.51
-4.49