B3LYP/6-311++G** Method |
B3LYP/6-311++G** Method |
B3LYP/6-311++G**
Method |
B3LYP/6-311++G** Method |
B3LYP/6-311++G** Method |
B3LYP/6-311++G** Method |
Medium |
E (Hartrees) |
EZPVE (Hartrees) |
µ (D) |
V
(Å3) |
ΔEZPVE
(Hartrees) |
S(-) |
S(-) |
S(-) |
S(-) |
S(-) |
S(-) |
GAS |
-1326.2932 |
-1325.8805 |
6.29 |
361.6 |
-42.49 |
PCM |
-1326.1075 |
-1325.8967 |
10.13 |
363.5 |
|
R(+) |
R(+) |
R(+) |
R(+) |
R(+) |
R(+) |
GAS |
-1326.2925 |
-1325.8798 |
6.24 |
378.6 |
-48.00 |
PCM |
-1326.3116 |
-1325.8981 |
9.95 |
380.8 |
|