mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
17 lines
760 B
Plaintext
17 lines
760 B
Plaintext
|
# Molecule : Thioformaldehyde
|
||
|
|
# Comment : Absorption energies of the thioformaldehyde molecule
|
||
|
|
# code : MRCC
|
||
|
|
# method : exFCI,aug-cc-pVDZ
|
||
|
|
# geom : CC3,aug-cc-pVTZ
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# Initial state Final state Energies (eV)
|
||
|
|
####################### ####################### ###############
|
||
|
|
# Number Spin Symm Number Spin Symm E_abs
|
||
|
|
1 1 A_1 1 1 A_2 2.26
|
||
|
|
1 1 A_1 1 1 B_2 5.83
|
||
|
|
1 1 A_1 2 1 A_1 6.5
|
||
|
|
1 1 A_1 1 3 A_2 1.97
|
||
|
|
1 1 A_1 1 3 A_1 3.45
|
||
|
|
1 1 A_1 1 3 B_2 5.66
|