III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For ScH+ (Scandium monohydride cation)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.010376 | -0.139601 | -0.139601 | -0.146014 | -0.184633 | -0.185808 | -0.202986 | -0.369200 | -0.370473 | -0.213885 | -0.199802 | -0.159383 | -0.240986 | -0.172584 | -0.265702 |
MP3=FULL | -0.201252 | -0.219297 | -0.213492 | -0.171793 | -0.256680 | |||||||||||
MP4=FULL | -0.154709 | -0.205912 | -0.388541 | -0.175045 | -0.262714 | -0.188550 | -0.285131 | |||||||||
B2PLYP=FULL | -0.003428 | -0.045205 | -0.045205 | -0.047523 | -0.059522 | -0.059834 | -0.065151 | -0.113421 | -0.113769 | -0.068195 | -0.064370 | -0.051875 | -0.077203 | -0.055903 | -0.084202 | |
Coupled Cluster | CCSD=FULL | -0.202166 | -0.233204 | -0.213790 | -0.172457 | -0.256139 | -0.185276 | -0.278004 | ||||||||
CCSD(T)=FULL | -0.206938 | -0.218182 | -0.175789 | -0.263239 | -0.188969 | -0.285459 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |