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 | 0.0000 | 0.0117 | 0.0173 | 0.0209 | 0.0361 | 0.0214 | 0.0876 | 0.0228 | 0.0135 | 0.0280 | 0.0049 | 0.0040 | 0.0043 | 0.0138 | 0.0118 | 0.0022 | 0.0050 | 0.0020 | 0.0151 | 0.0014 | 0.0032 |
MP3=FULL | -0.6072 | -0.0320 | ||||||||||||||||||||
B2PLYP=FULL | 0.0000 | 0.0004 | 0.0007 | 0.0004 | 0.0005 | 0.0005 | 0.0010 | 0.0006 | 0.0010 | 0.0009 | 0.0013 | 0.0006 | 0.0004 | 0.0028 | 0.0009 | 0.0018 | 0.0004 | 0.0010 | ||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0243 | 0.0042 | 0.0022 | 0.0104 | 0.0025 | 0.0053 | 0.0015 | 0.0031 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0203 | 0.0162 | 0.0028 | 0.0026 | 0.0022 | 0.0111 | 0.0065 | 0.0022 | 0.0056 | 0.0020 | 0.0015 | 0.0033 | |||||||||
CCSD(T)=FULL | 0.4066 | 0.0042 | 0.0031 | 0.0022 | 0.0105 | 0.0068 | 0.0025 | 0.0053 | 0.0015 | 0.0031 | ||||||||||||
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 |