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 | 0.0013 | 0.0005 | 0.0015 | 0.0004 | 0.0060 | 0.0060 | 0.0063 | 0.0088 | 0.0088 | 0.0271 | 0.0182 | -0.0009 | 0.0023 | 0.0103 | 0.0103 | 0.0034 | 0.0152 | 0.0161 | 0.0040 | 0.0194 |
MP3=FULL | 0.0042 | 0.0124 | |||||||||||||||||||
B2PLYP=FULL | 0.0010 | 0.0002 | 0.0005 | 0.0003 | 0.0022 | 0.0022 | 0.0024 | 0.0030 | 0.0030 | 0.0097 | 0.0063 | -0.0003 | 0.0008 | 0.0030 | 0.0010 | 0.0044 | 0.0012 | 0.0059 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0048 | 0.0142 | 0.0021 | 0.0079 | 0.0035 | 0.0121 | 0.0039 | 0.0175 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0047 | 0.0236 | 0.0132 | -0.0014 | 0.0021 | 0.0081 | 0.0080 | 0.0035 | 0.0129 | 0.0132 | 0.0041 | 0.0177 | ||||||||
CCSD(T)=FULL | 0.0041 | 0.0141 | -0.0014 | 0.0019 | 0.0082 | 0.0087 | 0.0033 | 0.0127 | 0.0130 | 0.0039 | 0.0174 | ||||||||||
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 |