Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
---|
semi-empirical | PM6 | 1 7.164 |
---|
STO-3G | 3-21G | 3-21G* | ||
---|---|---|---|---|
hartree fock | HF | 1 0.018 | 1 0.030 | 1 0.016 |
density functional | BLYP | 1 0.064 | 1 0.073 | 1 0.049 |
B1B95 | 1 0.046 | 1 0.026 | 1 0.026 | |
B3LYP | 1 0.050 | 1 0.057 | 1 0.036 | |
B3LYPultrafine | 1 0.057 | |||
B3PW91 | 1 0.050 | 1 0.051 | 1 0.030 | |
mPW1PW91 | 1 0.047 | 1 0.047 | 1 0.027 | |
M06-2X | 1 0.042 | 1 0.049 | 1 0.029 | |
PBEPBE | 1 0.062 | 1 0.066 | 1 0.042 | |
PBEPBEultrafine | 1 0.066 | |||
PBE1PBE | 1 0.047 | 1 0.029 | 1 0.029 | |
HSEh1PBE | 1 0.048 | 1 0.051 | 1 0.030 | |
TPSSh | 1 0.047 | 1 0.048 | 1 0.028 | |
wB97X-D | 1 0.045 | 1 0.043 | 1 0.025 | |
B97D3 | 1 0.063 | 1 0.059 | 1 0.035 | |
STO-3G | 3-21G | 3-21G* | ||
Moller Plesset perturbation | MP2 | 1 0.032 | 1 0.047 | 1 0.035 |
MP2=FULL | 1 0.032 | 1 0.047 | 1 0.035 | |
MP3=FULL | 1 0.053 | 1 0.038 | ||
MP4 | 1 0.058 | |||
MP4=FULL | 1 0.058 | |||
B2PLYP | 1 0.041 | 1 0.051 | 1 0.033 | |
B2PLYP=FULL | 1 0.041 | 1 0.051 | 1 0.033 | |
B2PLYP=FULLultrafine | 1 0.041 | 1 0.051 | 1 0.033 | |
Configuration interaction | CID | 1 0.056 | 1 0.036 | |
CISD | 1 0.060 | 1 0.037 | ||
STO-3G | 3-21G | 3-21G* | ||
Quadratic configuration interaction | QCISD | 1 0.062 | 1 0.041 | |
Coupled Cluster | CCD | 1 0.057 | 1 0.039 | |
STO-3G | 3-21G | 3-21G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.013 | 1 0.013 | 1 0.010 | 1 0.011 | 1 0.009 | 1 0.012 | |||
density functional | LSDA | 1 0.022 | ||||||||
BLYP | 1 0.026 | 1 0.022 | ||||||||
B1B95 | 1 0.003 | 1 0.000 | ||||||||
B3LYP | 1 0.042 | 1 0.042 | 1 0.035 | 1 0.010 | 1 0.012 | 1 0.009 | ||||
B3LYPultrafine | 1 0.012 | 1 0.009 | ||||||||
B3PW91 | 1 0.009 | 1 0.006 | ||||||||
mPW1PW91 | 1 0.006 | 1 0.003 | ||||||||
M06-2X | 1 0.005 | 1 0.002 | ||||||||
PBEPBE | 1 0.021 | 1 0.018 | ||||||||
PBEPBEultrafine | 1 0.021 | 1 0.018 | ||||||||
PBE1PBE | 1 0.007 | 1 0.004 | ||||||||
HSEh1PBE | 1 0.008 | 1 0.005 | ||||||||
TPSSh | 1 0.009 | 1 0.006 | ||||||||
wB97X-D | 1 0.031 | 1 0.033 | 1 0.026 | 1 0.005 | 1 0.003 | 1 0.000 | ||||
B97D3 | 1 0.015 | 1 0.012 | ||||||||
Moller Plesset perturbation | MP2 | 1 0.030 | 1 0.029 | 1 0.025 | 1 0.004 | 1 0.010 | 1 0.016 | |||
MP2=FULL | 1 0.012 | 1 0.021 | ||||||||
MP3 | 1 0.009 | 1 0.014 | ||||||||
MP3=FULL | 1 0.011 | 1 0.018 | ||||||||
MP4 | 1 0.006 | 1 0.011 | ||||||||
MP4=FULL | 1 0.008 | 1 0.015 | ||||||||
B2PLYP | 1 0.003 | 1 0.001 | ||||||||
B2PLYP=FULL | 1 0.003 | 1 0.002 | ||||||||
B2PLYP=FULLultrafine | 1 0.003 | 1 0.002 | ||||||||
Configuration interaction | CID | 1 0.011 | 1 0.021 | |||||||
CISD | 1 0.010 | 1 0.020 | ||||||||
Quadratic configuration interaction | QCISD | 1 0.006 | 1 0.012 | |||||||
QCISD(T) | 1 0.004 | 1 0.009 | ||||||||
QCISD(T)=FULL | 1 0.006 | 1 0.014 | ||||||||
Coupled Cluster | CCD | 1 0.007 | 1 0.013 | |||||||
CCSD | 1 0.006 | 1 0.012 | ||||||||
CCSD=FULL | 1 0.009 | 1 0.016 | ||||||||
CCSD(T) | 1 0.004 | 1 0.009 | ||||||||
CCSD(T)=FULL | 1 0.006 | 1 0.014 |