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 |
---|---|
BF3 | Borane, trifluoro- |
BHF2 | Difluoroborane |
BF | Boron monofluoride |
B2F4 | Diboron tetrafluoride |
BClF2 | Chlorodifluoroborane |
FBO | Boron monofluoride monoxide |
semi-empirical | AM1 | 2 0.094 |
---|---|---|
PM3 | 3 0.026 | |
PM6 | 4 0.013 | |
composite | G2 | 2 0.014 |
G3 | 3 0.012 | |
G3B3 | 6 0.007 | |
G4 | 4 0.005 | |
CBS-Q | 3 0.009 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4 0.033 | 4 0.007 | 4 0.030 | 4 0.007 | 4 0.045 | 4 0.045 | 5 0.056 | ||
density functional | LSDA | 2 0.065 | 2 0.027 | 2 0.060 | 2 0.023 | 2 0.059 | 2 0.058 | |||
BLYP | 2 0.069 | 2 0.031 | 2 0.065 | 2 0.028 | 2 0.077 | 2 0.077 | 2 0.012 | |||
B1B95 | 4 0.046 | 4 0.013 | 2 0.046 | 2 0.010 | 2 0.062 | 2 0.062 | 2 0.005 | |||
B3LYP | 3 0.043 | 3 0.015 | 3 0.041 | 3 0.014 | 3 0.046 | 3 0.046 | 4 0.061 | |||
B3LYPultrafine | 2 0.057 | 2 0.020 | 2 0.053 | 2 0.016 | 2 0.064 | 2 0.064 | 1 0.000 | |||
B3PW91 | 2 0.056 | 2 0.018 | 2 0.052 | 2 0.015 | 2 0.064 | 2 0.064 | 2 0.002 | |||
mPW1PW91 | 2 0.053 | 2 0.015 | 2 0.049 | 2 0.012 | 2 0.062 | 2 0.062 | 2 0.004 | |||
M06-2X | 2 0.047 | 2 0.012 | 2 0.043 | 2 0.007 | 2 0.062 | 2 0.062 | 2 0.006 | |||
PBEPBE | 2 0.067 | 2 0.029 | 2 0.063 | 2 0.025 | 2 0.076 | 2 0.076 | 5 0.057 | |||
PBEPBEultrafine | 2 0.068 | 2 0.029 | 2 0.063 | 2 0.025 | 2 0.076 | 2 0.076 | 1 0.010 | |||
PBE1PBE | 2 0.054 | 2 0.016 | 2 0.050 | 2 0.012 | 2 0.062 | 2 0.062 | 2 0.004 | |||
HSEh1PBE | 2 0.054 | 2 0.016 | 2 0.050 | 2 0.013 | 2 0.063 | 2 0.063 | 2 0.004 | |||
TPSSh | 1 0.002 | |||||||||
wB97X-D | 2 0.052 | 2 0.013 | 2 0.048 | 2 0.009 | 2 0.063 | 2 0.063 | 2 0.002 | |||
B97D3 | 1 0.009 | |||||||||
Moller Plesset perturbation | MP2 | 4 0.067 | 5 0.018 | 4 0.062 | 4 0.016 | 4 0.075 | 4 0.075 | 5 0.055 | ||
MP2=FULL | 2 0.073 | 2 0.021 | 2 0.068 | 2 0.017 | 2 0.084 | 2 0.083 | 2 0.002 | |||
MP3 | 2 0.067 | 2 0.015 | 2 0.061 | 2 0.011 | 2 0.078 | 2 0.078 | ||||
MP4 | 2 0.082 | 2 0.026 | 2 0.078 | 2 0.022 | 2 0.093 | 2 0.093 | ||||
MP4=FULL | 2 0.082 | 2 0.026 | 2 0.078 | 2 0.022 | 2 0.093 | 2 0.092 | ||||
B2PLYP | 1 0.075 | 1 0.023 | 1 0.070 | 1 0.017 | 1 0.087 | 1 0.087 | 2 0.001 | |||
B2PLYP=FULL | 1 0.075 | 1 0.023 | 1 0.070 | 1 0.017 | 1 0.087 | 1 0.087 | 2 0.002 | |||
B2PLYP=FULLultrafine | 1 0.002 | |||||||||
Configuration interaction | CID | 2 0.066 | 2 0.013 | 2 0.061 | 2 0.009 | 2 0.077 | 2 0.077 | 2 0.010 | ||
CISD | 2 0.068 | 2 0.015 | 2 0.063 | 2 0.011 | 2 0.079 | 2 0.079 | 2 0.009 | |||
Quadratic configuration interaction | QCISD | 2 0.078 | 2 0.023 | 2 0.074 | 2 0.019 | 2 0.090 | 2 0.089 | 2 0.004 | ||
QCISD(T) | 2 0.079 | 2 0.023 | 2 0.075 | 2 0.020 | 2 0.090 | 2 0.090 | 2 0.005 | |||
QCISD(T)=FULL | 1 0.003 | |||||||||
QCISD(TQ) | 2 0.076 | 2 0.021 | 2 0.071 | 2 0.018 | 2 0.087 | 2 0.087 | ||||
Coupled Cluster | CCD | 2 0.073 | 2 0.019 | 2 0.068 | 2 0.015 | 2 0.084 | 2 0.084 | 1 0.006 | ||
CCSD | 2 0.075 | 2 0.021 | 2 0.071 | 2 0.017 | 2 0.087 | 2 0.086 | 2 0.004 | |||
CCSD=FULL | 2 0.075 | 2 0.021 | 2 0.071 | 2 0.017 | 2 0.086 | 2 0.086 | 2 0.005 | |||
CCSD(T) | 2 0.078 | 2 0.023 | 2 0.073 | 2 0.019 | 2 0.089 | 2 0.089 | 2 0.004 | |||
CCSD(T)=FULL | 2 0.078 | 2 0.023 | 2 0.073 | 2 0.019 | 2 0.089 | 2 0.088 | 2 0.003 |