III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For AsN (Arsenic 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 | -0.000562 | -0.005644 | -0.012481 | -0.014187 | -0.038969 | -0.038969 | -0.040349 | -0.403620 | -0.403620 | -0.115826 | -0.116793 | -0.011641 | -0.064550 | -0.104781 | -0.014083 | -0.071576 | -0.108225 |
MP3=FULL | -0.036729 | -0.067581 | ||||||||||||||||
MP4=FULL | -0.005399 | -0.039095 | -0.387190 | -0.011142 | -0.063127 | -0.013548 | -0.069780 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.037230 | -0.103516 | -0.010349 | -0.058536 | -0.096503 | -0.012666 | -0.065281 | -0.096782 | |||||||||
CCSD(T)=FULL | -0.038519 | -0.106293 | -0.010941 | -0.060753 | -0.099092 | -0.013352 | -0.067461 | -0.102235 | ||||||||||
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 |