mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 10:26:06 +02:00
13 lines
469 B
Plaintext
13 lines
469 B
Plaintext
# Molecule : Cyclopropene
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# 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 B_1 6.68
|
|
1 1 A_1 1 1 B_2 6.75
|