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 | 0.0016 | 0.0011 | -0.0007 | 0.0227 | 0.0273 | 0.0273 | 0.0291 | 0.0332 | 0.0332 | 0.0592 | 0.0495 | -0.0005 | 0.0006 | 0.0034 | 0.0102 | 0.0015 | 0.0076 | 0.0144 | 0.0024 | 0.0124 |
MP3=FULL | 0.0247 | 0.0217 | |||||||||||||||||||
B2PLYP=FULL | 0.0011 | 0.0004 | -0.0001 | 0.0143 | 0.0125 | 0.0125 | 0.0140 | 0.0155 | 0.0155 | 0.0246 | 0.0229 | -0.0002 | 0.0002 | 0.0012 | 0.0005 | 0.0023 | 0.0008 | 0.0041 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0272 | 0.0517 | 0.0007 | 0.0032 | 0.0014 | 0.0067 | 0.0023 | 0.0122 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0264 | 0.0597 | 0.0514 | -0.0005 | 0.0006 | 0.0030 | 0.0084 | 0.0013 | 0.0063 | 0.0115 | 0.0021 | 0.0118 | ||||||||
CCSD(T)=FULL | 0.0271 | 0.0517 | -0.0005 | 0.0007 | 0.0038 | 0.0082 | 0.0014 | 0.0070 | 0.0119 | 0.0023 | 0.0122 | ||||||||||
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 |