10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-26 14:23:42 +01:00
QUESTDB_website/static/data/abs/water_CC3_aug-cc-pVQZ.dat

17 lines
737 B
Plaintext
Raw Normal View History

2019-09-30 18:13:12 +02:00
# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : Dalton
# method : CC3,aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
2019-11-17 17:43:01 +01:00
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_1 7.65
1 1 A_1 1 1 A_2 9.43
1 1 A_1 1 2 A_1 10.00
1 1 A_1 1 3 B_1 7.28
1 1 A_1 3 1 A_2 9.26
1 1 A_1 3 1 A_1 9.56