mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-27 22:51:57 +02:00
24 lines
1.1 KiB
Plaintext
24 lines
1.1 KiB
Plaintext
# Molecule : Formaldehyde
|
|
# Comment : Absorption energies of the formaldehyde molecule
|
|
# code : MRCC
|
|
# method : CCSDTQ,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 A_2 4.0
|
|
1 1 A_1 1 1 B_2 7.09
|
|
1 1 A_1 2 1 B_2 8.04
|
|
1 1 A_1 2 1 A_1 8.12
|
|
1 1 A_1 2 1 A_2 8.68
|
|
1 1 A_1 1 1 B_1 9.3
|
|
1 1 A_1 3 1 A_1 9.54
|
|
1 1 A_1 1 3 A_2 3.58
|
|
1 1 A_1 1 3 A_1 6.09
|
|
1 1 A_1 1 3 B_2 6.95
|
|
1 1 A_1 2 3 B_2 7.86
|
|
1 1 A_1 2 3 A_1 8.0
|
|
1 1 A_1 1 3 B_1 8.48
|