III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For TiCl (Titanium Monochloride)
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 | -0.040808 | -0.127182 | -0.135706 | -0.135373 | -0.196287 | -0.196287 | -0.215287 | -0.441369 | -0.441369 | -0.250288 | -0.226004 | -0.173971 | -0.328020 | -0.188083 | -0.332337 |
MP3=FULL | -0.207730 | -0.225493 | -0.234717 | -0.182860 | -0.335134 | |||||||||||
MP4=FULL | -0.141293 | -0.212462 | -0.453724 | -0.188383 | -0.346143 | -0.202718 | -0.350450 | |||||||||
B2PLYP=FULL | -0.013018 | -0.040515 | -0.042445 | -0.043378 | -0.062696 | -0.062696 | -0.069031 | -0.134297 | -0.134297 | -0.078933 | -0.072019 | -0.056640 | -0.104040 | -0.061248 | -0.105316 | |
Coupled Cluster | CCSD=FULL | -0.200169 | -0.255952 | -0.226764 | -0.178537 | -0.332335 | -0.191973 | -0.336303 | ||||||||
CCSD(T)=FULL | -0.203888 | -0.230774 | -0.182392 | -0.340862 | -0.196468 | -0.345087 | ||||||||||
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 |