mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
19 lines
819 B
Plaintext
19 lines
819 B
Plaintext
|
# Molecule : Ketene
|
||
|
|
# Comment :
|
||
|
|
# code : MRCC
|
||
|
|
# method : CCSDT,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 3.88
|
||
|
|
1 1 A_1 1 1 B_1 5.86
|
||
|
|
1 1 A_1 2 1 A_2 7.09
|
||
|
|
1 1 A_1 1 3 A_2 3.78
|
||
|
|
1 1 A_1 1 3 A_1 5.61
|
||
|
|
1 1 A_1 1 3 B_1 5.66
|
||
|
|
1 1 A_1 2 3 A_2 7.05
|
||
|
|
1 1 A_1 1 1 A''[\mathrm{F}]0.99
|