mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
16 lines
647 B
Plaintext
16 lines
647 B
Plaintext
# Molecule : Nitrosomethane
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# 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'' 1.95
|
|
1 1 A_1 1 1 A' 5.29
|
|
1 1 A_1 2 1 A' 6.3
|
|
1 1 A_1 1 3 A'' 1.13
|
|
1 1 A_1 2 1 A'' 1.66
|