mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
19 lines
821 B
Plaintext
19 lines
821 B
Plaintext
|
# Molecule : Diazomethane
|
||
|
|
# Comment :
|
||
|
|
# code : MRCC
|
||
|
|
# method : exFCI,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_2 3.14
|
||
|
|
1 1 A_1 1 1 B_1 5.54
|
||
|
|
1 1 A_1 2 1 A_1 5.9
|
||
|
|
1 1 A_1 1 3 A_2 2.8
|
||
|
|
1 1 A_1 1 3 A_1 4.05
|
||
|
|
1 1 A_1 1 3 B_1 5.35
|
||
|
|
1 1 A_1 2 3 A_1 6.82
|
||
|
|
1 1 A_1 1 1 A'' 0.71
|