Charge：0 / Multiplicity：singlet
Charge：0 / Multiplicity：triplet
|
Theory |
Basis Set |
Charge |
Multiplicity |
Energy |
Energy |
|
B3LYP |
6-31+G* |
0 |
triplet |
-2941.34955 |
-1845724.8 |
|
B3LYP |
6-31+G* |
0 |
single |
-2941.34054 |
-1845719.1 |
1 hartree = 627.5095 kcal/mol（資料來源：https://lab409chem.ccu.edu.tw/var/file/80/1080/img/866/qchem.pdf）