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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0005 | 0.0005 | 0.0005 | 0.0005 | 0.0043 | 0.0042 | 0.0030 | 0.0111 | 0.0019 | 0.0032 | 0.0237 | 0.0127 | 0.0038 | 0.0296 | 0.0140 | |||
MP3=FULL | 0.0038 | 0.0038 | 0.0017 | 0.0028 | 0.0254 | ||||||||||||||
MP4=FULL | 0.0004 | 0.0038 | 0.0032 | 0.0022 | 0.0251 | 0.0039 | 0.0314 | ||||||||||||
B2PLYP=FULL | 0.0002 | 0.0002 | 0.0002 | 0.0002 | 0.0014 | 0.0014 | 0.0014 | 0.0011 | 0.0011 | 0.0037 | 0.0006 | 0.0010 | 0.0084 | 0.0014 | 0.0106 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0046 | 0.0039 | 0.0308 | 0.0050 | 0.0391 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0047 | 0.0024 | 0.0035 | 0.0348 | 0.0176 | 0.0046 | 0.0441 | 0.0199 | ||||||||||
CCSD(T)=FULL | 0.0047 | 0.0022 | 0.0035 | 0.0311 | 0.0167 | 0.0051 | 0.0394 | 0.0187 | 0.0059 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVTZ |