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 |
---|---|
MgF2 | Magnesium fluoride |
semi-empirical | AM1 | 1 0.047 |
---|---|---|
PM6 | 1 0.058 | |
composite | G2 | 1 0.047 |
G3 | 1 0.047 | |
G3B3 | 1 0.036 | |
G4 | 1 0.033 | |
CBS-Q | 1 0.037 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.105 | 1 0.048 | 1 0.070 | 1 0.018 | 1 0.047 | 1 0.047 | 1 0.027 | 1 0.024 | 1 0.024 | 1 0.043 | 1 0.025 | 1 0.030 | 1 0.036 | 1 0.041 | 1 0.031 | 1 0.036 | 1 0.041 | 1 0.036 | |
density functional | LSDA | 1 0.089 | 1 0.067 | 1 0.067 | 1 0.008 | 1 0.043 | 1 0.043 | 1 0.016 | 1 0.017 | 1 0.017 | 1 0.040 | 1 0.014 | 1 0.025 | 1 0.028 | 1 0.022 | 1 0.028 | ||||
BLYP | 1 0.067 | 1 0.009 | 1 0.047 | 1 0.017 | 1 0.026 | 1 0.018 | 1 0.013 | 1 0.008 | 1 0.008 | 1 0.015 | 1 0.015 | 1 0.003 | 1 0.000 | |||||||
B1B95 | 1 0.086 | 1 0.061 | 1 0.004 | 1 0.036 | 1 0.036 | 1 0.010 | 1 0.011 | 1 0.011 | 1 0.032 | 1 0.008 | 1 0.021 | 1 0.021 | 1 0.019 | |||||||
B3LYP | 1 0.081 | 1 0.028 | 1 0.059 | 1 0.000 | 1 0.033 | 1 0.033 | 1 0.005 | 1 0.007 | 1 0.007 | 1 0.029 | 1 0.002 | 1 0.017 | 1 0.016 | 1 0.020 | 1 0.011 | 1 0.014 | 1 0.020 | |||
B3LYPultrafine | 1 0.033 | 1 0.018 | 1 0.016 | 1 0.011 | 1 0.014 | |||||||||||||||
B3PW91 | 1 0.082 | 1 0.026 | 1 0.056 | 1 0.001 | 1 0.032 | 1 0.032 | 1 0.006 | 1 0.006 | 1 0.006 | 1 0.028 | 1 0.003 | 1 0.015 | 1 0.017 | |||||||
mPW1PW91 | 1 0.085 | 1 0.031 | 1 0.059 | 1 0.003 | 1 0.035 | 1 0.035 | 1 0.009 | 1 0.010 | 1 0.010 | 1 0.032 | 1 0.007 | 1 0.018 | 1 0.020 | 1 0.015 | 1 0.019 | |||||
M06-2X | 1 0.090 | 1 0.040 | 1 0.065 | 1 0.013 | 1 0.042 | 1 0.042 | 1 0.019 | 1 0.019 | 1 0.019 | 1 0.038 | 1 0.031 | 1 0.017 | 1 0.027 | 1 0.029 | 1 0.024 | 1 0.028 | ||||
PBEPBE | 1 0.071 | 1 0.011 | 1 0.047 | 1 0.016 | 1 0.020 | 1 0.020 | 1 0.010 | 1 0.006 | 1 0.006 | 1 0.017 | 1 0.011 | 1 0.003 | 1 0.003 | 1 0.003 | 1 0.001 | |||||
PBEPBEultrafine | 1 0.020 | 1 0.004 | 1 0.004 | 1 0.002 | 1 0.001 | |||||||||||||||
PBE1PBE | 1 0.086 | 1 0.060 | 1 0.003 | 1 0.035 | 1 0.035 | 1 0.009 | 1 0.010 | 1 0.010 | 1 0.031 | 1 0.008 | 1 0.018 | 1 0.021 | 1 0.015 | 1 0.019 | ||||||
HSEh1PBE | 1 0.086 | 1 0.031 | 1 0.060 | 1 0.003 | 1 0.035 | 1 0.035 | 1 0.009 | 1 0.010 | 1 0.010 | 1 0.031 | 1 0.007 | 1 0.019 | 1 0.020 | 1 0.015 | 1 0.019 | |||||
TPSSh | 1 0.032 | 1 0.014 | 1 0.030 | 1 0.022 | ||||||||||||||||
wB97X-D | 1 0.052 | 1 0.036 | 1 0.017 | 1 0.016 | 1 0.016 | 1 0.017 | 1 0.023 | 1 0.023 | ||||||||||||
B97D3 | 1 0.019 | 1 0.025 | 1 0.007 | 1 0.007 | 1 0.016 | 1 0.015 | 1 0.014 | 1 0.002 | 1 0.002 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1 0.100 | 1 0.029 | 1 0.055 | 1 0.007 | 1 0.028 | 1 0.023 | 1 0.009 | 1 0.014 | 1 0.004 | 1 0.018 | 1 0.005 | 1 0.008 | 1 0.009 | 1 0.011 | 1 0.004 | 1 0.002 | 1 0.008 | ||
MP2=FULL | 1 0.098 | 1 0.028 | 1 0.054 | 1 0.008 | 1 0.026 | 1 0.026 | 1 0.005 | 1 0.004 | 1 0.004 | 1 0.021 | 1 0.004 | 1 0.008 | 1 0.016 | 1 0.020 | 1 0.001 | 1 0.016 | 1 0.034 | |||
MP3 | 1 0.030 | 1 0.034 | ||||||||||||||||||
MP3=FULL | 1 0.036 | 1 0.018 | ||||||||||||||||||
MP4 | 1 0.025 | 1 0.021 | 1 0.002 | 1 0.005 | 1 0.006 | 1 0.009 | 1 0.006 | 1 0.001 | ||||||||||||
MP4=FULL | 1 0.024 | 1 0.024 | 1 0.002 | 1 0.007 | 1 0.017 | 1 0.002 | 1 0.016 | |||||||||||||
B2PLYP=FULLultrafine | 1 0.033 | 1 0.016 | 1 0.018 | 1 0.017 | ||||||||||||||||
Configuration interaction | CID | 1 0.036 | 1 0.061 | 1 0.001 | 1 0.032 | 1 0.014 | ||||||||||||||
CISD | 1 0.034 | 1 0.059 | 1 0.000 | 1 0.032 | 1 0.013 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1 0.029 | 1 0.055 | 1 0.006 | 1 0.025 | 1 0.025 | 1 0.004 | 1 0.006 | 1 0.006 | 1 0.022 | 1 0.001 | 1 0.010 | 1 0.015 | 1 0.002 | 1 0.010 | |||||
QCISD(T) | 1 0.024 | 1 0.002 | 1 0.009 | 1 0.013 | 1 0.000 | 1 0.006 | ||||||||||||||
Coupled Cluster | CCD | 1 0.034 | 1 0.059 | 1 0.002 | 1 0.029 | 1 0.029 | 1 0.001 | 1 0.010 | 1 0.010 | 1 0.025 | 1 0.004 | 1 0.014 | 1 0.018 | 1 0.006 | 1 0.014 | |||||
CCSD | 1 0.027 | 1 0.002 | 1 0.012 | 1 0.017 | 1 0.020 | 1 0.004 | 1 0.012 | 1 0.018 | ||||||||||||
CCSD=FULL | 1 0.030 | 1 0.003 | 1 0.012 | 1 0.024 | 1 0.029 | 1 0.008 | 1 0.026 | 1 0.044 | ||||||||||||
CCSD(T) | 1 0.025 | 1 0.001 | 1 0.010 | 1 0.014 | 1 0.016 | 1 0.000 | 1 0.007 | 1 0.013 | ||||||||||||
CCSD(T)=FULL | 1 0.028 | 1 0.000 | 1 0.010 | 1 0.021 | 1 0.025 | 1 0.005 | 1 0.022 | 1 0.040 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.034 | 1 0.029 | 1 0.012 | 1 0.041 | 1 0.017 | 1 0.003 | 1 0.042 | ||
density functional | B3LYP | 1 0.043 | 1 0.009 | 1 0.012 | 1 0.018 | 1 0.008 | 1 0.014 | 1 0.026 | ||
PBEPBE | 1 0.018 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.060 | 1 0.003 | 1 0.019 | 1 0.010 | 1 0.004 | 1 0.027 | 1 0.020 |