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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
NaI | Sodium Iodide |
semi-empirical | PM3 | 1 0.034 |
---|---|---|
PM6 | 1 0.074 |
STO-3G | 3-21G | 3-21G* | 6-311G* | ||
---|---|---|---|---|---|
hartree fock | HF | 1 0.150 | 1 0.117 | 1 0.025 | 1 0.064 |
density functional | LSDA | 1 0.023 | |||
BLYP | 1 0.157 | 1 0.092 | 1 0.014 | 1 0.045 | |
B1B95 | 1 0.167 | 1 0.013 | 1 0.013 | 1 0.022 | |
B3LYP | 1 0.164 | 1 0.080 | 1 0.024 | 1 0.031 | |
B3LYPultrafine | 1 0.080 | 1 0.031 | |||
B3PW91 | 1 0.162 | 1 0.101 | 1 0.004 | 1 0.032 | |
mPW1PW91 | 1 0.165 | 1 0.093 | 1 0.012 | 1 0.026 | |
M06-2X | 1 0.173 | 1 0.075 | 1 0.027 | 1 0.004 | |
PBEPBE | 1 0.165 | 1 0.091 | 1 0.017 | 1 0.031 | |
PBEPBEultrafine | 1 0.091 | 1 0.031 | |||
PBE1PBE | 1 0.169 | 1 0.020 | 1 0.020 | 1 0.021 | |
HSEh1PBE | 1 0.169 | 1 0.088 | 1 0.017 | 1 0.026 | |
TPSSh | 1 0.160 | 1 0.100 | 1 0.005 | 1 0.035 | |
wB97X-D | 1 0.158 | 1 0.145 | 1 0.036 | 1 0.056 | |
B97D3 | 1 0.139 | 1 0.121 | 1 0.026 | 1 0.067 | |
STO-3G | 3-21G | 3-21G* | 6-311G* | ||
Moller Plesset perturbation | MP2 | 1 0.156 | 1 0.125 | 1 0.028 | 1 0.048 |
MP2=FULL | 1 0.161 | 1 0.126 | 1 0.024 | 1 0.041 | |
MP3 | 1 0.046 | ||||
MP3=FULL | 1 0.127 | 1 0.023 | 1 0.041 | ||
MP4 | 1 0.128 | 1 0.046 | |||
MP4=FULL | 1 0.129 | 1 0.039 | |||
B2PLYP | 1 0.164 | 1 0.089 | 1 0.012 | 1 0.032 | |
B2PLYP=FULL | 1 0.166 | 1 0.089 | 1 0.014 | 1 0.029 | |
B2PLYP=FULLultrafine | 1 0.166 | 1 0.089 | 1 0.014 | 1 0.029 | |
Configuration interaction | CID | 1 0.127 | 1 0.027 | 1 0.047 | |
CISD | 1 0.128 | 1 0.027 | 1 0.048 | ||
STO-3G | 3-21G | 3-21G* | 6-311G* | ||
Quadratic configuration interaction | QCISD | 1 0.129 | 1 0.028 | 1 0.048 | |
QCISD(T) | 1 0.046 | ||||
QCISD(T)=FULL | 1 0.040 | ||||
Coupled Cluster | CCD | 1 0.127 | 1 0.027 | 1 0.047 | |
CCSD | 1 0.047 | ||||
CCSD=FULL | 1 0.042 | ||||
CCSD(T) | 1 0.046 | ||||
CCSD(T)=FULL | 1 0.040 | ||||
STO-3G | 3-21G | 3-21G* | 6-311G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.137 | 1 0.107 | 1 0.120 | 1 0.105 | 1 0.050 | 1 0.044 | |||
density functional | LSDA | 1 0.030 | ||||||||
BLYP | 1 0.034 | 1 0.026 | ||||||||
B1B95 | 1 0.013 | 1 0.006 | ||||||||
B3LYP | 1 0.132 | 1 0.106 | 1 0.118 | 1 0.072 | 1 0.019 | 1 0.010 | ||||
B3LYPultrafine | 1 0.019 | 1 0.010 | ||||||||
B3PW91 | 1 0.022 | 1 0.014 | ||||||||
mPW1PW91 | 1 0.017 | 1 0.008 | ||||||||
M06-2X | 1 0.003 | 1 0.010 | ||||||||
PBEPBE | 1 0.022 | 1 0.013 | ||||||||
PBEPBEultrafine | 1 0.022 | 1 0.013 | ||||||||
PBE1PBE | 1 0.012 | 1 0.003 | ||||||||
HSEh1PBE | 1 0.016 | 1 0.008 | ||||||||
TPSSh | 1 0.025 | 1 0.017 | ||||||||
wB97X-D | 1 0.133 | 1 0.108 | 1 0.120 | 1 0.101 | 1 0.047 | 1 0.041 | ||||
B97D3 | 1 0.058 | 1 0.053 | ||||||||
Moller Plesset perturbation | MP2 | 1 0.150 | 1 0.115 | 1 0.122 | 1 0.107 | 1 0.041 | 1 0.036 | |||
MP2=FULL | 1 0.033 | 1 0.004 | ||||||||
MP3 | 1 0.042 | 1 0.039 | ||||||||
MP3=FULL | 1 0.034 | 1 0.012 | ||||||||
MP4 | 1 0.043 | 1 0.040 | ||||||||
MP4=FULL | 1 0.035 | 1 0.009 | ||||||||
B2PLYP | 1 0.022 | 1 0.015 | ||||||||
B2PLYP=FULL | 1 0.019 | 1 0.005 | ||||||||
B2PLYP=FULLultrafine | 1 0.019 | 1 0.005 | ||||||||
Configuration interaction | CID | 1 0.040 | 1 0.034 | |||||||
CISD | 1 0.041 | 1 0.034 | ||||||||
Quadratic configuration interaction | QCISD | 1 0.042 | 1 0.039 | |||||||
QCISD(T) | 1 0.043 | 1 0.041 | ||||||||
QCISD(T)=FULL | 1 0.035 | 1 0.011 | ||||||||
Coupled Cluster | CCD | 1 0.042 | 1 0.038 | |||||||
CCSD | 1 0.042 | 1 0.039 | ||||||||
CCSD=FULL | 1 0.034 | 1 0.011 | ||||||||
CCSD(T) | 1 0.043 | 1 0.041 | ||||||||
CCSD(T)=FULL | 1 0.035 | 1 0.011 |