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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0085 | 0.0034 | 0.0133 | 0.0069 | 0.0280 | 0.0280 | 0.0274 | 0.0271 | 0.0359 | 0.1423 | 0.0160 | 0.0179 | 0.1119 | 0.5191 | 0.0290 | 0.1235 | 0.8196 |
MP3=FULL | 0.0128 | 0.0124 | 0.0128 | 0.0185 | 0.1175 | |||||||||||||
MP4=FULL | 0.0036 | 0.0316 | 0.0416 | 0.0195 | 0.1266 | 0.0310 | 0.1405 | |||||||||||
B2PLYP=FULL | 0.0026 | -0.1092 | 0.0042 | 0.0025 | -0.1254 | 0.0103 | -0.1247 | 0.0129 | 0.0129 | 0.0511 | 0.0054 | 0.0056 | 0.0779 | 0.0104 | 0.0449 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0318 | 0.0196 | 0.1274 | 0.0311 | 0.1413 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0311 | 0.1547 | 0.0134 | 0.0192 | 0.1232 | 0.5246 | 0.0303 | 0.1362 | 0.8185 | ||||||||
CCSD(T)=FULL | 1.2301 | 0.0138 | 0.0196 | 0.1272 | 0.5323 | 0.0311 | 0.1410 | 0.8255 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |