mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
15 lines
617 B
Plaintext
15 lines
617 B
Plaintext
# Molecule : Ammonia
|
|
# Comment : Absorption energies of the ammonia molecule
|
|
# code : MRCC
|
|
# method : exFCI,aug-cc-pVQZ
|
|
# 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 6.64
|
|
1 1 A_1 1 1 E 8.22
|
|
1 1 A_1 1 2 A_1 9.14
|
|
1 1 A_1 3 1 A_2 6.35
|