mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-27 14:41:50 +02:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrimidine
|
|
# Comment :
|
|
# code :
|
|
# method : TBE(Full),CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 88.6 0.005 false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.86 88.5 _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 86.3 0.028 false
|
|
1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.27 86.7 0.005 false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.74 90.3 0.005 false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 91.5 0.036 false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.10 96.8 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 98.3 _ true
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.67 96.5 _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false
|