mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
16 lines
677 B
Plaintext
16 lines
677 B
Plaintext
# Molecule : Ammonia
|
|
# Comment : Absorption energies of the ammonia molecule
|
|
# code : Dalton
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# Initial state Final state Energies (eV)
|
|
####################### ####################### ############
|
|
# Spin Number Symm Spin Number Symm E_abs
|
|
1 1 A_1 1 1 A_2 6.46
|
|
1 1 A_1 1 1 E 8.06
|
|
1 1 A_1 1 2 A_1 9.66
|
|
1 1 A_1 1 2 A_2 10.40
|
|
1 1 A_1 3 1 A_3 6.18
|