mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
15 lines
586 B
Plaintext
15 lines
586 B
Plaintext
|
# Molecule : Cyclopropene
|
||
|
|
# Comment :
|
||
|
|
# code : MRCC
|
||
|
|
# method : exFCI,aug-cc-pVDZ
|
||
|
|
# 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 6.7
|
||
|
|
1 1 A_1 1 1 B_2 6.82
|
||
|
|
1 1 A_1 1 3 B_2 4.35
|
||
|
|
1 1 A_1 1 3 B_1 6.43
|