QUESTDB_website/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat

# Molecule : Isobutene
# Comment  : 
# code     : CFOUR
# method   : CCSDT,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# article  : 10.1021/acs.jctc.9b01216

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
#######################  #######################  ########################################  ############# ####### ################### ##############
# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A_1        1       1     B_1          (\pi \rightarrow 3s)                    6.46          _              _            false
  1       1     A_1        2       1     A_1          (\pi \rightarrow 3p)                    7.01          _              _            false
Add isobutene 2020-02-05 10:22:01 +01:00			`# Molecule : Isobutene`
			`# Comment :`
Add missing geometry and code 2020-02-10 16:01:33 +01:00			`# code : CFOUR`
Add isobutene 2020-02-05 10:22:01 +01:00			`# method : CCSDT,aug-cc-pVTZ`
Add missing geometry and code 2020-02-10 16:01:33 +01:00			`# geom : CC3,aug-cc-pVTZ`
Article without DOI support 2020-09-09 14:39:46 +02:00			`# article : 10.1021/acs.jctc.9b01216`
Add isobutene 2020-02-05 10:22:01 +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`
Fix first symmetry alignment 2020-03-27 14:35:01 +01:00			`1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.46 _ _ false`
			`1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false`