mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
14 lines
555 B
Plaintext
14 lines
555 B
Plaintext
# Molecule : Water
|
|
# Comment : 0-0 energies of the water molecule
|
|
# code : Molpro
|
|
# method : CCSD,aug-cc-pVQZ
|
|
# geom : CC2,cc-pVDZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# Initial state Final state Energies (eV)
|
|
####################### ####################### #############
|
|
# Spin Number Symm Spin Number Symm E_fluo
|
|
1 1 A_1 1 1 B_1 0.23
|
|
1 1 A_1 1 1 A_2 4.23
|
|
1 1 A_1 1 2 A_1 8.38
|