III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH3NHN2+ (methyl azide, protonated)
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 | -0.001088 | -0.007085 | -0.007085 | -0.004941 | -0.015067 | -0.015778 | -0.016528 | -0.074923 | -0.075489 | -0.034522 | -0.068748 | -0.009743 | -0.058439 | -0.011010 | -0.069149 |
MP3=FULL | -0.014548 | -0.016019 | -0.071333 | -0.009126 | -0.059835 | |||||||||||
MP4=FULL | -0.006697 | -0.014493 | -0.077951 | -0.009016 | -0.059713 | -0.010256 | -0.071275 | |||||||||
B2PLYP=FULL | -0.000331 | -0.002110 | -0.002110 | -0.001463 | -0.004452 | -0.004657 | -0.004878 | -0.021329 | -0.021501 | -0.010015 | -0.019597 | -0.002891 | -0.016982 | -0.003262 | -0.020029 | |
Coupled Cluster | CCSD=FULL | -0.014308 | -0.034754 | -0.071115 | -0.008865 | -0.059258 | -0.010095 | -0.070745 | ||||||||
CCSD(T)=FULL | -0.014459 | -0.071561 | -0.008990 | -0.059765 | -0.010238 | -0.067703 | ||||||||||
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 |