mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
19 lines
821 B
Plaintext
19 lines
821 B
Plaintext
|
# Molecule : Diazomethane
|
||
|
# 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 3.1
|
||
|
1 1 A_1 1 1 B_1 5.32
|
||
|
1 1 A_1 2 1 A_1 5.8
|
||
|
1 1 A_1 1 3 A_2 2.84
|
||
|
1 1 A_1 1 3 A_1 4.05
|
||
|
1 1 A_1 1 3 B_1 5.17
|
||
|
1 1 A_1 2 3 A_1 6.83
|
||
|
1 1 A_1 1 1 A'' 0.68
|