III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For BeN (Beryllium mononitride)
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 | -0.000404 | -0.002361 | -0.002361 | -0.001826 | -0.038061 | -0.006568 | -0.006847 | -0.064201 | -0.033032 | -0.010972 | -0.029800 | -0.002778 | -0.020437 | -0.049191 | -0.003665 | -0.024762 | -0.049907 |
MP3=FULL | 0.025155 | -0.012326 | ||||||||||||||||
MP4=FULL | -0.002361 | -0.006663 | -0.035258 | -0.002656 | -0.021199 | -0.003536 | -0.026105 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.006550 | -0.032008 | -0.002592 | -0.020940 | -0.052033 | -0.003458 | -0.025840 | -0.052795 | |||||||||
CCSD(T)=FULL | -0.006612 | -0.032122 | -0.002627 | -0.021095 | -0.052410 | -0.003480 | -0.026006 | -0.053171 | ||||||||||
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 |