mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
14 lines
638 B
Plaintext
14 lines
638 B
Plaintext
|
# Molecule : Ammonia
|
||
|
|
# Comment : Absorption energies of the ammonia molecule from experimental datas
|
||
|
|
# code : experimental
|
||
|
|
# method : experimental
|
||
|
|
# geom : experimental
|
||
|
|
# 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 6.38
|
||
|
|
1 1 A_1 1 1 E 7.90
|
||
|
|
1 1 A_1 1 2 A_1 8.14
|
||
|
|
1 1 A_1 3 1 A_2 6.02
|