mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 22:21:53 +02:00
13 lines
499 B
Plaintext
13 lines
499 B
Plaintext
# Molecule : Acetylene
|
|
# Comment : Fluorescence energies of the acetylene 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_u 3.66
|
|
1 1 A_1 1 1 A_2 3.86
|