Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0004 | 0.0013 | 0.0063 | 0.0046 | 0.0227 | 0.0227 | 0.0229 | 0.0309 | 0.0309 | 0.0661 | 0.0466 | 0.0009 | 0.0067 | 0.0290 | 0.0106 | 0.0069 | 0.0320 | 0.0184 | 0.0073 | 0.0342 |
MP3=FULL | 0.0184 | 0.0190 | -0.0044 | 0.0052 | 0.0185 | ||||||||||||||||
MP4=FULL | 0.0013 | 0.0210 | 0.0294 | 0.0074 | 0.0290 | 0.0072 | 0.0311 | ||||||||||||||
B2PLYP=FULL | 0.0000 | 0.0006 | 0.0021 | 0.0022 | 0.0090 | 0.0090 | 0.0090 | 0.0114 | 0.0114 | 0.0232 | 0.0173 | 0.0002 | 0.0023 | 0.0089 | 0.0023 | 0.0100 | 0.0025 | 0.0111 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0207 | 0.0357 | 0.0062 | 0.0238 | 0.0067 | 0.0272 | 0.0074 | 0.0291 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0193 | 0.0569 | 0.0323 | -0.0016 | 0.0059 | 0.0219 | 0.0064 | 0.0059 | 0.0257 | 0.0136 | 0.0063 | 0.0281 | ||||||||
CCSD(T)=FULL | 0.0204 | 0.0352 | -0.0015 | 0.0062 | 0.0236 | 0.0074 | 0.0066 | 0.0268 | 0.0145 | 0.0073 | 0.0289 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |