Table 3.
ΔHhomo | QO | NX | α | EHOMO−1 | EHOMO | ELUMO | ΔE | |
---|---|---|---|---|---|---|---|---|
ΔHhomo | 1.0000 | −0.0712 | −0.1201 | −0.2483 | −0.3506 | −0.4384 | −0.1329 | 0.2507 |
QO | 1.0000 | −0.2639 | −0.3599 | −0.5379 | −0.3361 | −0.8101 | −0.6399 | |
NX | 1.0000 | 0.9331 | 0.3038 | 0.1239 | 0.2756 | 0.2088 | ||
α | 1.0000 | 0.5355 | 0.3294 | 0.4073 | 0.1729 | |||
EHOMO−1 | 1.0000 | 0.7963 | 0.7207 | 0.1078 | ||||
EHOMO | 1.0000 | 0.5695 | −0.2589 | |||||
ELUMO | 1.0000 | 0.6465 | ||||||
ΔE | 1.0000 |