mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Water
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CC3(FC),d-aug-cc-pVQZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
|
|
|
# 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 (n \rightarrow 3s) 7.65 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
|
|
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false
|