mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
16 lines
687 B
Plaintext
16 lines
687 B
Plaintext
|
# Molecule : Acetylene
|
||
|
|
# Comment : Absorption energies of the acetylene molecule
|
||
|
|
# code : MRCC
|
||
|
|
# method : exFCI,aug-cc-pVDZ
|
||
|
|
# geom : CC3,aug-cc-pVTZ
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# Initial state Final state Energies (eV)
|
||
|
|
####################### ####################### ###############
|
||
|
|
# Spin Number Symm Spin Number Symm E_abs
|
||
|
|
1 1 A_1 1 1 \Sigma_u^- 7.2
|
||
|
|
1 1 A_1 1 1 \Delta_u 7.51
|
||
|
|
1 1 A_1 1 3 \Sigma_u^+ 5.5
|
||
|
|
1 1 A_1 1 3 \Delta_u 6.46
|
||
|
|
1 1 A_1 1 3 \Sigma_u^- 7.14
|