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