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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0000 | 0.0001 | 0.0001 | 0.0001 | 0.0022 | 0.0022 | 0.0025 | 0.0004 | 0.0004 | 0.0048 | 0.0031 | 0.0031 | 0.0015 | 0.0008 | 0.0052 | 0.0037 | 0.0022 | 0.0070 | 0.0045 | 0.0009 | 0.0022 | 0.0023 | 0.0023 | 0.0068 |
MP3=FULL | 0.0062 | -0.0007 | 0.0022 | 0.0023 | |||||||||||||||||||||
MP4=FULL | 0.0000 | 0.0003 | 0.0001 | 0.0002 | 0.0024 | 0.0024 | 0.0027 | 0.0010 | 0.0010 | 0.0051 | 0.0034 | 0.0034 | 0.0019 | 0.0008 | 0.0058 | 0.0041 | 0.0024 | 0.0082 | 0.0049 | 0.0023 | 0.0026 | ||||
B2PLYP=FULL | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 0.0007 | 0.0007 | 0.0007 | 0.0003 | 0.0003 | 0.0014 | 0.0009 | 0.0009 | 0.0005 | 0.0002 | 0.0015 | 0.0011 | 0.0007 | 0.0020 | 0.0013 | 0.0007 | 0.0007 | 0.0007 | 0.0020 | ||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0026 | 0.0026 | ||||||||||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0001 | 0.0002 | 0.0002 | 0.0002 | 0.0024 | 0.0024 | 0.0026 | 0.0011 | 0.0011 | 0.0050 | 0.0034 | 0.0034 | 0.0017 | 0.0009 | 0.0056 | 0.0040 | 0.0023 | 0.0076 | 0.0048 | 0.0025 | 0.0026 | 0.0024 | 0.0073 | |
CCSD(T)=FULL | 0.0001 | 0.0003 | 0.0001 | 0.0002 | 0.0024 | 0.0023 | 0.0027 | 0.0011 | 0.0011 | 0.0051 | 0.0035 | 0.0034 | 0.0017 | 0.0009 | 0.0056 | 0.0040 | 0.0024 | 0.0078 | 0.0049 | 0.0010 | 0.0023 | 0.0025 | 0.0024 | 0.0074 | |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |