mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 06:14:38 +01:00
15 lines
677 B
Plaintext
15 lines
677 B
Plaintext
# Molecule : Ammonia
|
|
# Comment : Absorption energies of the ammonia molecule
|
|
# code : MRCC
|
|
# method : CCSDTQP,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 6.48
|
|
1 1 A_1 1 1 E 8.08
|
|
1 1 A_1 1 2 A_1 9.68
|
|
1 1 A_1 1 2 A_2 10.41
|
|
1 1 A_1 3 1 A_2 6.19 |