III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AsCl3 (Arsenous trichloride)
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 | -0.000661 | -0.017330 | -0.047618 | -0.021517 | -0.066766 | -0.066766 | -0.069790 | -0.530315 | -0.530315 | -0.168144 | -0.183119 | -0.028491 | -0.157267 | -0.034581 | -0.170464 |
MP3=FULL | -0.061793 | -0.064699 | -0.160799 | -0.024738 | -0.142931 | |||||||||||
MP4=FULL | -0.016095 | -0.064574 | -0.512583 | -0.026185 | -0.152241 | -0.032229 | -0.165041 | |||||||||
B2PLYP=FULL | -0.000233 | -0.005281 | -0.014452 | -0.006534 | -0.020855 | -0.020855 | -0.021761 | -0.157032 | -0.157032 | -0.052231 | -0.054499 | -0.008762 | -0.047152 | -0.010601 | -0.050937 | |
Coupled Cluster | CCSD=FULL | -0.062192 | -0.153262 | -0.166173 | -0.024792 | -0.145103 | -0.030475 | -0.157436 | ||||||||
CCSD(T)=FULL | -0.064131 | -0.169974 | -0.025889 | -0.187305 | -0.031782 | -0.161705 | ||||||||||
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 |