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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0004 | -0.0004 | 0.0018 | -0.0001 | 0.0021 | 0.0021 | 0.0019 | 0.0011 | 0.0011 | 0.0094 | 0.0052 | 0.0000 | 0.0023 | 0.0071 | 0.0059 | 0.0031 | 0.0102 | 0.0082 | 0.0088 | 0.0038 | 0.0128 |
MP3=FULL | -0.0042 | 0.0001 | ||||||||||||||||||||
B2PLYP=FULL | 0.0001 | -0.0001 | 0.0006 | 0.0000 | 0.0007 | 0.0007 | 0.0006 | 0.0003 | 0.0003 | 0.0030 | 0.0021 | 0.0001 | 0.0007 | 0.0022 | 0.0010 | 0.0031 | 0.0012 | 0.0039 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0018 | 0.0045 | 0.0023 | 0.0068 | 0.0031 | 0.0101 | 0.0039 | 0.0120 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0019 | 0.0083 | 0.0045 | -0.0002 | 0.0022 | 0.0066 | 0.0051 | 0.0030 | 0.0098 | 0.0074 | 0.0037 | 0.0124 | |||||||||
CCSD(T)=FULL | 0.0018 | 0.0046 | -0.0002 | 0.0022 | 0.0067 | 0.0053 | 0.0032 | 0.0101 | 0.0075 | 0.0039 | 0.0125 | |||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |