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 | -0.0003 | 0.0215 | 0.0323 | 0.0139 | 0.0326 | 0.0326 | 0.0401 | 0.0475 | 0.0475 | 0.0775 | 0.1014 | 0.0490 | 0.0302 | 0.0804 | 0.0890 | 0.0408 | 0.0758 | 0.2086 | 0.2106 | 0.1807 |
MP3=FULL | 0.0350 | -0.0460 | 0.1077 | 0.0531 | 0.0337 | 0.0870 | 0.2192 | 0.1881 | |||||||||||||
MP4=FULL | 0.0238 | 0.0363 | 0.0528 | 0.1147 | 0.0348 | 0.0875 | 0.0466 | 0.0846 | 0.2259 | 0.1967 | |||||||||||
B2PLYP=FULL | -0.0000 | 0.0133 | 0.0230 | 0.0032 | 0.0152 | 0.0144 | 0.0213 | 0.0247 | 0.0248 | 0.0334 | 0.0486 | 0.0242 | 0.0182 | 0.0338 | 0.0269 | 0.0358 | 0.0819 | 0.0702 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0365 | 0.1153 | 0.0345 | 0.0876 | 0.0469 | 0.0852 | 0.2264 | 0.1969 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0355 | 0.0857 | 0.1096 | 0.0524 | 0.0345 | 0.0874 | 0.0972 | 0.0468 | 0.0836 | 0.2452 | 0.2231 | 0.1918 | ||||||||
CCSD(T)=FULL | 0.4647 | 0.1148 | 0.0522 | 0.0344 | 0.0877 | 0.0990 | 0.0470 | 0.0851 | 0.2468 | 0.2262 | 0.1967 | ||||||||||
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 |