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 | 0.0034 | 0.0010 | 0.0018 | 0.0034 | 0.0154 | 0.0154 | 0.0169 | 0.0273 | 0.0273 | 0.0446 | 0.0454 | -0.0008 | 0.0025 | 0.0193 | 0.0175 | 0.0041 | 0.0162 | 0.0261 | 0.0047 | 0.0182 |
MP3=FULL | 0.0142 | 0.0155 | |||||||||||||||||||
MP4=FULL | 0.0011 | 0.0153 | 0.0279 | 0.0026 | 0.0189 | 0.0042 | 0.0168 | ||||||||||||||
B2PLYP=FULL | -0.0025 | 0.0009 | 0.0007 | 0.0051 | 0.0101 | 0.0101 | 0.0111 | 0.0150 | 0.0150 | 0.0217 | 0.0243 | -0.0003 | 0.0009 | 0.0063 | 0.0014 | 0.0057 | 0.0016 | 0.0064 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0150 | 0.0425 | 0.0024 | 0.0161 | 0.0039 | 0.0143 | 0.0047 | 0.0161 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0136 | 0.0433 | 0.0405 | -0.0019 | 0.0021 | 0.0148 | 0.0128 | 0.0035 | 0.0136 | 0.0208 | 0.0042 | 0.0147 | ||||||||
CCSD(T)=FULL | 0.0150 | 0.0426 | -0.0018 | 0.0023 | 0.0160 | 0.0135 | 0.0039 | 0.0142 | 0.0208 | 0.0046 | 0.0160 | ||||||||||
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 |