|
Stg |
anti |
syn |
Expt.d
|
S1 state |
S1 state |
S1 state |
S1 state |
S1 state |
BEes b
|
1.15 |
1.00 |
1.17 |
|
BEesCP b
|
0.45 |
0.43 |
0.44 |
|
BEescc b
|
0.97 |
0.87 |
0.93 |
|
EoptD
|
3.89 |
3.85 |
3.39 |
|
ΔEopt. c
|
0.12(0.07) |
0.16(0.15) |
0.62(0.50) |
0.93e
|
Rπ-πd
|
2.96 |
3.26 |
3.14 |
|
T1 state |
T1 state |
T1 state |
T1 state |
T1 state |
BEes b
|
1.05 |
0.99 |
0.97 |
|
BEesCP b
|
0.43 |
0.39 |
0.26 |
|
BEescc b
|
0.93 |
0.84 |
0.79 |
|
EoptD
|
3.25 |
3.12 |
2.85 |
|
ΔEopt.c
|
0.02(0.03) |
0.15(0.12) |
0.42(0.36) |
0.45e
|
Rπ-πd
|
3.17 |
3.29 |
3.11 |
|