Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name |
---|---|
Na2 | Sodium diatomic |
semi-empirical | PM3 | 1 0.297 |
---|---|---|
PM6 | 1 1.672 | |
composite | G2 | 1 0.110 |
G3 | 1 0.110 | |
G3B3 | 1 0.041 | |
G3MP2 | 1 0.110 | |
G4 | 1 0.064 | |
CBS-Q | 1 0.110 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1 0.325 | 1 0.339 | 1 0.125 | 1 0.125 | 1 0.224 | 1 0.110 | 1 0.124 | ||
density functional | LSDA | 1 0.316 | 1 0.323 | 1 0.113 | 1 0.114 | 1 0.216 | 1 0.099 | |||
BLYP | 1 0.315 | 1 0.314 | 1 0.101 | 1 0.095 | 1 0.207 | 1 0.025 | 1 0.016 | |||
B1B95 | 1 0.303 | 1 0.308 | 1 0.095 | 1 0.091 | 1 0.198 | 1 0.022 | 1 0.001 | |||
B3LYP | 1 0.298 | 1 0.301 | 1 0.089 | 1 0.085 | 1 0.193 | 1 0.036 | 1 0.025 | |||
B3LYPultrafine | 1 0.298 | 1 0.301 | 1 0.089 | 1 0.085 | 1 0.193 | 1 0.036 | 1 0.025 | |||
B3PW91 | 1 0.290 | 1 0.299 | 1 0.092 | 1 0.091 | 1 0.188 | 1 0.020 | 1 0.036 | |||
mPW1PW91 | 1 0.295 | 1 0.306 | 1 0.096 | 1 0.096 | 1 0.193 | 1 0.021 | 1 0.037 | |||
M06-2X | 1 0.308 | 1 0.322 | 1 0.113 | 1 0.112 | 1 0.209 | 1 0.126 | 1 0.107 | |||
PBEPBE | 1 0.313 | 1 0.319 | 1 0.110 | 1 0.107 | 1 0.210 | 1 0.000 | 1 0.014 | |||
PBEPBEultrafine | 1 0.313 | 1 0.319 | 1 0.110 | 1 0.107 | 1 0.210 | 1 0.001 | 1 0.014 | |||
PBE1PBE | 1 0.301 | 1 0.312 | 1 0.102 | 1 0.103 | 1 0.200 | 1 0.007 | 1 0.022 | |||
HSEh1PBE | 1 0.305 | 1 0.315 | 1 0.105 | 1 0.104 | 1 0.204 | 1 0.012 | 1 0.027 | |||
TPSSh | 1 0.078 | |||||||||
wB97X-D | 1 0.209 | 1 0.225 | 1 0.005 | 1 0.005 | 1 0.104 | 1 0.032 | 1 0.014 | |||
B97D3 | 1 0.106 | |||||||||
Moller Plesset perturbation | MP2 | 1 0.360 | 1 0.325 | 1 0.134 | 1 0.106 | 1 0.235 | 1 0.108 | 1 0.110 | ||
MP2=FULL | 1 0.360 | 1 0.325 | 1 0.134 | 1 0.106 | 1 0.235 | 1 0.105 | 1 0.011 | |||
MP3 | 1 0.373 | 1 0.317 | 1 0.133 | 1 0.096 | 1 0.231 | 1 0.099 | ||||
MP4 | 1 0.384 | 1 0.320 | 1 0.134 | 1 0.096 | 1 0.232 | 1 0.097 | ||||
MP4=FULL | 1 0.384 | 1 0.320 | 1 0.134 | 1 0.096 | 1 0.232 | 1 0.095 | ||||
B2PLYP | 1 0.332 | 1 0.317 | 1 0.111 | 1 0.098 | 1 0.214 | 1 0.009 | 1 0.016 | |||
B2PLYP=FULL | 1 0.015 | |||||||||
B2PLYP=FULLultrafine | 1 0.015 | |||||||||
Configuration interaction | CID | 1 0.405 | 1 0.321 | 1 0.135 | 1 0.096 | 1 0.239 | 1 0.097 | 1 0.106 | ||
CISD | 1 0.424 | 1 0.334 | 1 0.151 | 1 0.103 | 1 0.255 | 1 0.110 | 1 0.110 | |||
Quadratic configuration interaction | QCISD | 1 0.424 | 1 0.334 | 1 0.151 | 1 0.103 | 1 0.255 | 1 0.110 | 1 0.110 | ||
QCISD(T) | 1 0.424 | 1 0.334 | 1 0.151 | 1 0.104 | 1 0.255 | 1 0.110 | 1 0.109 | |||
QCISD(T)=FULL | 1 0.025 | |||||||||
Coupled Cluster | CCD | 1 0.405 | 1 0.321 | 1 0.135 | 1 0.096 | 1 0.239 | 1 0.097 | 1 0.106 | ||
CCSD | 1 0.424 | 1 0.334 | 1 0.151 | 1 0.103 | 1 0.255 | 1 0.110 | 1 0.110 | |||
CCSD=FULL | 1 0.424 | 1 0.334 | 1 0.151 | 1 0.103 | 1 0.255 | 1 0.109 | 1 0.026 | |||
CCSD(T) | 1 0.424 | 1 0.334 | 1 0.151 | 1 0.104 | 1 0.255 | 1 0.110 | 1 0.109 | |||
CCSD(T)=FULL | 1 0.424 | 1 0.334 | 1 0.151 | 1 0.104 | 1 0.255 | 1 0.109 | 1 0.026 |