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 |
---|---|
CF3CCl3 | 1,1,1-trifluoro-2,2,2-trichloroethane |
Cl2 | Chlorine diatomic |
semi-empirical | AM1 | 2 0.053 |
---|---|---|
PM3 | 2 0.080 | |
PM6 | 2 0.006 | |
composite | G2 | 2 0.012 |
G3 | 2 0.012 | |
G3B3 | 2 0.041 | |
G3MP2 | 2 0.012 | |
G4 | 2 0.014 | |
CBS-Q | 2 0.012 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2 0.149 | 2 0.009 | 2 0.153 | 2 0.008 | 2 0.183 | 2 0.198 | 2 0.015 | ||
ROHF | 1 0.033 | |||||||||
density functional | LSDA | 1 0.203 | 1 0.047 | 1 0.204 | 1 0.046 | 1 0.224 | 1 0.217 | |||
BLYP | 1 0.248 | 1 0.096 | 1 0.247 | 1 0.094 | 1 0.266 | 1 0.271 | 1 0.052 | |||
B1B95 | 1 0.197 | 1 0.042 | 1 0.193 | 1 0.038 | 1 0.217 | 1 0.215 | 1 0.009 | |||
B3LYP | 2 0.221 | 2 0.061 | 2 0.223 | 2 0.060 | 2 0.252 | 2 0.258 | 2 0.015 | |||
B3LYPultrafine | 1 0.214 | 1 0.062 | 1 0.215 | 1 0.061 | 1 0.237 | 1 0.242 | 1 0.019 | |||
B3PW91 | 1 0.197 | 1 0.043 | 1 0.197 | 1 0.042 | 1 0.222 | 1 0.225 | 1 0.001 | |||
mPW1PW91 | 1 0.188 | 1 0.035 | 1 0.189 | 1 0.034 | 1 0.213 | 1 0.218 | 1 0.006 | |||
M06-2X | 1 0.181 | 1 0.032 | 1 0.183 | 1 0.030 | 1 0.201 | 1 0.205 | 1 0.010 | |||
PBEPBE | 1 0.220 | 1 0.063 | 1 0.220 | 1 0.061 | 1 0.242 | 1 0.245 | 2 0.015 | |||
PBEPBEultrafine | 1 0.220 | 1 0.062 | 1 0.220 | 1 0.060 | 1 0.243 | 1 0.247 | 1 0.023 | |||
PBE1PBE | 1 0.186 | 1 0.033 | 1 0.187 | 1 0.031 | 1 0.211 | 1 0.216 | 1 0.008 | |||
HSEh1PBE | 1 0.190 | 1 0.035 | 1 0.191 | 1 0.034 | 1 0.215 | 1 0.219 | 1 0.006 | |||
TPSSh | 1 0.010 | |||||||||
wB97X-D | 1 0.187 | 1 0.030 | 1 0.191 | 1 0.031 | 1 0.226 | 1 0.232 | 1 0.004 | |||
B97D3 | 1 0.024 | |||||||||
Moller Plesset perturbation | MP2 | 2 0.261 | 2 0.041 | 2 0.267 | 2 0.042 | 2 0.300 | 2 0.311 | 2 0.004 | ||
MP2=FULL | 1 0.227 | 1 0.035 | 1 0.231 | 1 0.036 | 1 0.247 | 1 0.260 | 1 0.001 | |||
MP3 | 1 0.247 | 1 0.048 | 1 0.246 | 1 0.047 | 1 0.267 | 1 0.271 | 1 0.006 | |||
MP3=FULL | 1 0.004 | |||||||||
MP4 | 1 0.261 | 1 0.055 | 1 0.260 | 1 0.055 | 1 0.283 | 1 0.287 | ||||
MP4=FULL | 1 0.261 | 1 0.055 | 1 0.260 | 1 0.055 | 1 0.283 | 1 0.289 | ||||
B2PLYP | 1 0.216 | 1 0.049 | 1 0.218 | 1 0.049 | 1 0.238 | 1 0.246 | 1 0.013 | |||
B2PLYP=FULL | 1 0.012 | |||||||||
B2PLYP=FULLultrafine | 1 0.012 | |||||||||
Configuration interaction | CID | 1 0.248 | 1 0.037 | 1 0.242 | 1 0.035 | 1 0.271 | 1 0.267 | 1 0.012 | ||
CISD | 1 0.253 | 1 0.038 | 1 0.248 | 1 0.037 | 1 0.277 | 1 0.273 | 1 0.011 | |||
Quadratic configuration interaction | QCISD | 1 0.265 | 1 0.050 | 1 0.263 | 1 0.049 | 1 0.289 | 1 0.289 | 1 0.003 | ||
QCISD(T) | 1 0.270 | 1 0.058 | 1 0.270 | 1 0.058 | 1 0.295 | 1 0.298 | ||||
QCISD(TQ) | 1 0.273 | 1 0.060 | 1 0.274 | 1 0.060 | 1 0.298 | 1 0.300 | ||||
Coupled Cluster | CCD | 1 0.257 | 1 0.048 | 1 0.255 | 1 0.046 | 1 0.281 | 1 0.281 | 1 0.000 | ||
CCSD | 1 0.265 | 1 0.050 | 1 0.263 | 1 0.049 | 1 0.288 | 1 0.289 | 1 0.002 | |||
CCSD=FULL | 1 0.265 | 1 0.050 | 1 0.263 | 1 0.049 | 1 0.288 | 1 0.288 | 1 0.001 | |||
CCSD(T) | 1 0.270 | 1 0.058 | 1 0.271 | 1 0.058 | 1 0.296 | 1 0.298 | ||||
CCSD(T)=FULL | 1 0.270 | 1 0.058 | 1 0.271 | 1 0.058 | 1 0.296 | 1 0.300 |