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 | 0.0000 | -0.0002 | 0.0011 | -0.0003 | 0.0206 | 0.0050 | 0.0051 | 0.0135 | 0.0042 | 0.0100 | 0.0111 | -0.0003 | 0.0009 | 0.0049 | 0.0042 | -0.0003 | 0.0103 | 0.0048 | -0.0002 | 0.0115 |
MP3=FULL | -0.0102 | 0.0043 | 0.0084 | -0.0006 | 0.0007 | 0.0041 | -0.0004 | 0.0101 | |||||||||||||
MP4=FULL | -0.0001 | 0.0057 | 0.0037 | 0.0098 | 0.0011 | 0.0063 | -0.0002 | 0.0107 | -0.0001 | 0.0122 | |||||||||||
B2PLYP=FULL | 0.0000 | -0.0001 | 0.0003 | -0.0000 | 0.0016 | 0.0016 | 0.0016 | 0.0012 | 0.0012 | 0.0028 | 0.0034 | -0.0000 | 0.0003 | 0.0077 | -0.0001 | 0.0031 | -0.0000 | 0.0036 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0053 | 0.0101 | 0.0011 | 0.0054 | -0.0002 | 0.0106 | -0.0000 | 0.0121 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0053 | 0.0095 | 0.0102 | 0.0006 | 0.0011 | 0.0050 | 0.0040 | -0.0001 | 0.0098 | 0.0046 | 0.0000 | 0.0112 | ||||||||
CCSD(T)=FULL | 0.0053 | 0.0100 | 0.0010 | 0.0006 | 0.0060 | 0.0048 | -0.0009 | 0.0109 | 0.0065 | -0.0001 | 0.0120 | ||||||||||
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 |