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 |
---|---|
F2 | Fluorine diatomic |
H2F2 | Hydrogen fluoride dimer |
semi-empirical | AM1 | 2 0.035 |
---|---|---|
PM3 | 2 0.053 | |
PM6 | 2 0.022 | |
composite | G2 | 2 0.079 |
G3 | 2 0.079 | |
G3B3 | 2 0.010 | |
G3MP2 | 2 0.079 | |
G4 | 2 0.038 | |
CBS-Q | 2 0.090 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.037 | 2 0.081 | 2 0.037 | 2 0.081 | 2 0.029 | 2 0.029 | 2 0.097 | ||
ROHF | 1 0.111 | |||||||||
density functional | LSDA | 1 0.035 | 1 0.014 | 1 0.036 | 1 0.014 | 1 0.037 | 1 0.037 | |||
BLYP | 1 0.071 | 1 0.028 | 1 0.073 | 1 0.027 | 1 0.080 | 1 0.081 | 2 0.017 | |||
B1B95 | 1 0.024 | 1 0.022 | 1 0.022 | 1 0.027 | 1 0.033 | 1 0.033 | 2 0.043 | |||
B3LYP | 2 0.040 | 2 0.010 | 2 0.041 | 2 0.010 | 2 0.049 | 2 0.050 | 2 0.022 | |||
B3LYPultrafine | 1 0.039 | 1 0.005 | 1 0.040 | 1 0.006 | 1 0.048 | 1 0.048 | 2 0.023 | |||
B3PW91 | 1 0.029 | 1 0.017 | 1 0.030 | 1 0.018 | 1 0.040 | 1 0.040 | 2 0.034 | |||
mPW1PW91 | 1 0.022 | 1 0.025 | 1 0.023 | 1 0.025 | 1 0.033 | 1 0.033 | 2 0.042 | |||
M06-2X | 1 0.002 | 1 0.043 | 1 0.000 | 1 0.043 | 1 0.015 | 1 0.015 | 2 0.056 | |||
PBEPBE | 1 0.055 | 1 0.008 | 1 0.057 | 1 0.008 | 1 0.067 | 1 0.067 | 2 0.007 | |||
PBEPBEultrafine | 1 0.055 | 1 0.008 | 1 0.056 | 1 0.007 | 1 0.066 | 1 0.066 | 2 0.005 | |||
PBE1PBE | 1 0.020 | 1 0.026 | 1 0.021 | 1 0.027 | 1 0.033 | 1 0.033 | 2 0.043 | |||
HSEh1PBE | 1 0.023 | 1 0.024 | 1 0.024 | 1 0.024 | 1 0.035 | 1 0.035 | 2 0.041 | |||
TPSSh | 2 0.019 | |||||||||
wB97X-D | 2 0.022 | 2 0.028 | 2 0.023 | 2 0.029 | 2 0.031 | 2 0.031 | 2 0.044 | |||
B97D3 | 2 0.009 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.084 | 2 0.052 | 1 0.084 | 2 0.051 | 1 0.095 | 1 0.095 | 2 0.009 | ||
MP2=FULL | 1 0.084 | 1 0.014 | 1 0.084 | 1 0.013 | 1 0.096 | 1 0.095 | 2 0.021 | |||
MP3 | 1 0.080 | 1 0.007 | 1 0.073 | 1 0.005 | 1 0.085 | 1 0.085 | 2 0.034 | |||
MP3=FULL | 2 0.035 | |||||||||
MP4 | 1 0.114 | 1 0.028 | 1 0.112 | 1 0.029 | 1 0.125 | 1 0.126 | 2 0.013 | |||
MP4=FULL | 1 0.114 | 1 0.028 | 1 0.112 | 1 0.029 | 1 0.125 | 1 0.126 | 2 0.012 | |||
B2PLYP | 1 0.056 | 1 0.002 | 1 0.058 | 1 0.002 | 1 0.068 | 1 0.068 | 2 0.009 | |||
B2PLYP=FULL | 2 0.009 | |||||||||
B2PLYP=FULLultrafine | 2 0.009 | |||||||||
Configuration interaction | CID | 1 0.067 | 1 0.010 | 1 0.060 | 1 0.013 | 1 0.073 | 1 0.072 | 2 0.053 | ||
CISD | 1 0.079 | 1 0.005 | 1 0.071 | 1 0.008 | 1 0.084 | 1 0.084 | 2 0.048 | |||
Quadratic configuration interaction | QCISD | 1 0.103 | 1 0.016 | 1 0.099 | 1 0.014 | 1 0.112 | 1 0.112 | 2 0.024 | ||
QCISD(T) | 1 0.120 | 1 0.031 | 1 0.117 | 1 0.030 | 1 0.133 | 1 0.132 | 2 0.007 | |||
QCISD(T)=FULL | 1 0.004 | |||||||||
QCISD(TQ) | 1 0.129 | 1 0.038 | 1 0.125 | 1 0.036 | 1 0.144 | 1 0.143 | ||||
Coupled Cluster | CCD | 1 0.085 | 1 0.007 | 1 0.079 | 1 0.005 | 1 0.093 | 1 0.093 | 2 0.034 | ||
CCSD | 1 0.103 | 1 0.017 | 1 0.099 | 1 0.014 | 1 0.113 | 1 0.112 | 2 0.026 | |||
CCSD=FULL | 1 0.103 | 1 0.017 | 1 0.099 | 1 0.014 | 1 0.113 | 1 0.112 | 2 0.028 | |||
CCSD(T) | 1 0.123 | 1 0.032 | 1 0.120 | 1 0.031 | 1 0.136 | 1 0.136 | 2 0.008 | |||
CCSD(T)=FULL | 1 0.123 | 1 0.032 | 1 0.120 | 1 0.031 | 1 0.136 | 1 0.136 | 2 0.008 |