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 |
---|---|
XeF2 | Xenon difluoride |
XeF4 | Xenon tetrafluoride |
semi-empirical | PM6 | 1 0.065 |
---|
STO-3G | 3-21G | 3-21G* | ||
---|---|---|---|---|
hartree fock | HF | 2 0.136 | 2 0.022 | 2 0.022 |
ROHF | 1 0.025 | 1 0.018 | ||
density functional | BLYP | 1 0.365 | 2 0.217 | 2 0.065 |
B1B95 | 2 0.280 | 2 0.010 | 2 0.010 | |
B3LYP | 2 0.307 | 2 0.148 | 2 0.031 | |
B3LYPultrafine | 2 0.148 | |||
B3PW91 | 2 0.304 | 2 0.133 | 2 0.022 | |
mPW1PW91 | 2 0.285 | 2 0.117 | 2 0.015 | |
M06-2X | 2 0.225 | 2 0.080 | 2 0.004 | |
PBEPBE | 2 0.373 | 2 0.188 | 2 0.046 | |
PBEPBEultrafine | 2 0.188 | |||
PBE1PBE | 2 0.281 | 2 0.013 | 2 0.013 | |
HSEh1PBE | 2 0.286 | 2 0.122 | 2 0.017 | |
TPSSh | 2 0.335 | 2 0.150 | 2 0.027 | |
wB97X-D | 2 0.256 | 2 0.104 | 2 0.013 | |
B97D3 | 2 0.193 | 2 0.049 | ||
STO-3G | 3-21G | 3-21G* | ||
Moller Plesset perturbation | MP2 | 2 11.234 | 2 0.164 | 2 0.025 |
MP2=FULL | 2 11.234 | 2 0.163 | 2 0.024 | |
ROMP2 | 1 0.027 | 1 0.027 | ||
MP3=FULL | 2 0.123 | 2 0.016 | ||
MP4 | 2 0.938 | |||
MP4=FULL | 2 0.937 | |||
B2PLYP | 2 10.825 | 2 0.172 | 2 0.029 | |
B2PLYP=FULL | 2 10.825 | 2 0.171 | 2 0.028 | |
B2PLYP=FULLultrafine | 2 10.825 | 2 0.171 | 2 0.028 | |
Configuration interaction | CID | 2 0.076 | 2 0.003 | |
CISD | 2 0.088 | 2 0.005 | ||
STO-3G | 3-21G | 3-21G* | ||
Quadratic configuration interaction | QCISD | 2 0.200 | 2 0.026 | |
Coupled Cluster | CCD | 2 0.113 | 2 0.016 | |
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 | 2 0.077 | 2 0.073 | 2 0.059 | 2 0.039 | 2 0.038 | 1 0.036 | 2 0.044 | ||
ROHF | 1 0.045 | |||||||||
density functional | LSDA | 2 0.017 | 1 0.019 | |||||||
BLYP | 2 0.075 | 1 0.081 | 2 0.074 | |||||||
B1B95 | 2 0.007 | 1 0.010 | 2 0.003 | |||||||
B3LYP | 2 0.170 | 2 0.165 | 2 0.154 | 2 0.064 | 2 0.033 | 1 0.037 | 2 0.030 | |||
B3LYPultrafine | 2 0.033 | 1 0.037 | 2 0.030 | |||||||
B3PW91 | 2 0.021 | 1 0.023 | 2 0.016 | |||||||
mPW1PW91 | 2 0.011 | 1 0.014 | 2 0.007 | |||||||
M06-2X | 2 0.003 | 1 0.001 | 2 0.007 | |||||||
PBEPBE | 2 0.053 | 1 0.057 | 2 0.050 | |||||||
PBEPBEultrafine | 2 0.053 | 1 0.057 | 2 0.050 | |||||||
PBE1PBE | 2 0.010 | 1 0.013 | 2 0.006 | |||||||
HSEh1PBE | 2 0.014 | 1 0.017 | 2 0.010 | |||||||
TPSSh | 2 0.029 | 1 0.032 | 2 0.025 | |||||||
wB97X-D | 2 0.137 | 2 0.133 | 2 0.122 | 2 0.039 | 2 0.009 | 1 0.011 | 2 0.005 | |||
B97D3 | 2 0.054 | 1 0.059 | 2 0.050 | |||||||
Moller Plesset perturbation | MP2 | 2 0.222 | 2 0.199 | 2 0.189 | 1 0.078 | 2 0.011 | 1 0.014 | 2 0.010 | ||
MP2=FULL | 2 0.009 | 1 0.007 | 2 0.009 | |||||||
ROMP2 | 1 0.013 | 1 0.010 | ||||||||
MP3 | 2 0.011 | 1 0.011 | 2 0.017 | |||||||
MP3=FULL | 2 0.013 | 1 0.016 | 2 0.018 | |||||||
MP4 | 2 0.026 | 1 0.029 | 2 0.028 | |||||||
MP4=FULL | 2 0.023 | 1 0.023 | 2 0.026 | |||||||
B2PLYP | 2 0.026 | 1 0.031 | 2 0.024 | |||||||
B2PLYP=FULL | 2 0.025 | 1 0.029 | 2 0.024 | |||||||
B2PLYP=FULLultrafine | 2 0.025 | 1 0.029 | 2 0.024 | |||||||
Configuration interaction | CID | 2 0.028 | 1 0.024 | 2 0.035 | ||||||
CISD | 2 0.027 | 1 0.023 | 2 0.035 | |||||||
Quadratic configuration interaction | QCISD | 2 0.001 | 1 0.000 | 2 0.005 | ||||||
QCISD(T) | 2 0.012 | 1 0.014 | 2 0.010 | |||||||
QCISD(T)=FULL | 2 0.010 | 1 0.009 | 2 0.008 | |||||||
Coupled Cluster | CCD | 2 0.010 | 1 0.008 | 2 0.014 | ||||||
CCSD | 2 0.004 | 1 0.003 | 2 0.009 | |||||||
CCSD=FULL | 2 0.006 | 1 0.009 | 2 0.011 | |||||||
CCSD(T) | 2 0.011 | 1 0.014 | 2 0.008 | |||||||
CCSD(T)=FULL | 2 0.009 | 1 0.007 | 2 0.007 |