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 | -0.0003 | 0.0000 | 0.0019 | 0.0008 | 0.0067 | 0.0067 | 0.0090 | 0.0096 | 0.0096 | 0.0279 | 0.0184 | 0.0012 | 0.0030 | 0.0188 | 0.0187 | 0.0312 | 0.0286 | 0.0218 | 0.0458 | 0.0306 |
MP3=FULL | 0.0064 | -0.0146 | 0.0172 | 0.0008 | 0.0027 | 0.0179 | 0.0519 | 0.0292 | |||||||||||||
MP4=FULL | 0.0000 | 0.0067 | 0.0083 | 0.0170 | 0.0029 | 0.0177 | 0.0348 | 0.0290 | 0.0531 | 0.0309 | |||||||||||
B2PLYP=FULL | -0.0001 | 0.0000 | 0.0007 | 0.0002 | 0.0024 | 0.0024 | 0.0029 | 0.0030 | 0.0030 | 0.0086 | 0.0057 | 0.0004 | 0.0010 | 0.0058 | 0.0096 | 0.0090 | 0.0144 | 0.0094 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0072 | 0.0087 | 0.0170 | 0.0029 | 0.0175 | 0.0349 | 0.0287 | 0.0534 | 0.0307 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0070 | 0.0172 | 0.0009 | 0.0028 | 0.0186 | 0.0184 | 0.0341 | 0.0280 | 0.0211 | 0.0530 | 0.0295 | |||||||||
CCSD(T)=FULL | 0.0066 | 0.0172 | 0.0009 | 0.0023 | 0.0181 | 0.0189 | 0.0348 | 0.0274 | 0.0211 | 0.0533 | 0.0306 | ||||||||||
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 |