| B3LYP | B3LYP-GD3BJ | ||
---|---|---|---|---|
N1 | N2 | N1 | N2 | |
DM (debye) | 3.246 | 0.569 | 3.248 | 0.566 |
α (au) | 72.360 | 72.288 | 72.293 | 72.221 |
ΔE (au) | − 436.872568 | − 436.872920 | − 436.897002 | − 436.897358 |
ΔH (au) | − 436.864611 | − 436.864968 | − 436.889043 | − 436.889403 |
ΔG (au) | − 436.904559 | − 436.904900 | − 436.929011 | − 436.929352 |
ΔEthermal (kcal/mol) | 69.406 | 69.417 | 69.459 | 69.469 |
Cv (cal/molK) | 26.317 | 26.300 | 26.301 | 26.284 |
S (cal/molK) | 84.079 | 84.044 | 84.120 | 84.080 |