a
MRCISD/6-31+G** method
b
SI-SA-REKS-BH&HLYP/6-31+G** method
c
SF-TD-DFT-BH&HLYP/6-31+G** method
d
LR-TD-DFT-BH&NLYP/6-31+G** method
e
Franck–Condon point corresponding to the So minimum
f
Ethylidene MECI
g
Methylimine MECI
h
Twisted-pyramidalized MECI1
i
LR-TD-DFT energy is not available because of lack of convergence
j
Twisted-pyramidalized MECI2
k
trans-conformation
l
Energy difference between
cis- and
trans-conformations in the ground state
m
cis-conformation
n
trans-conformation, transition to the bright B
u state
o
Transition to the B1 state
p
6-31G** basis set
q
Twisted-pyramidalized MECI with twisted imidazole ring
r
Twisted-pyramidalized MECI with twisted phenyl ring
Description of Conical Intersections with Density Functional Methods
463