mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 10:26:06 +02:00
17 lines
704 B
Plaintext
17 lines
704 B
Plaintext
|
# Molecule : Nitrosomethane
|
||
|
|
# Comment :
|
||
|
|
# code : Dalton
|
||
|
|
# method : CC3,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'' 2.0
|
||
|
|
1 1 A_1 1 1 A' 5.75
|
||
|
|
1 1 A_1 2 1 A' 6.2
|
||
|
|
1 1 A_1 1 3 A'' 1.13
|
||
|
|
1 1 A_1 1 3 A' 5.54
|
||
|
|
1 1 A_1 2 1 A'' 1.7
|