2020-02-05 18:05:41 +01:00
|
|
|
# Molecule : Tetrazine
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : MOLPRO
|
2020-02-05 18:05:41 +01:00
|
|
|
# method : NEVPT2,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 18:05:41 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
|
|
|
1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.36 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false
|
|
|
|
|
1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false
|
