2020-02-05 10:26:15 +01:00
|
|
|
# Molecule : Propynal
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : MOLPRO
|
2020-02-05 10:26:15 +01:00
|
|
|
# method : NEVPT2,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 10:26:15 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 5.50 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.59 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.63 _ _ false
|
