mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
12 lines
447 B
Plaintext
12 lines
447 B
Plaintext
# Molecule : Formaldehyde
|
|
# Comment : Fluores cence energies of the formaldehyde molecule
|
|
# code : MRCC
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# Initial state Final state Energies (eV)
|
|
####################### ####################### ###############
|
|
# Number Spin Symm Number Spin Symm E_fluo
|
|
1 1 A_1 1 1 A'' 2.82
|