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Add butadiene

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This commit is contained in:
Mickaël Véril 2020-02-11 17:42:14 +01:00
parent dc8b8aa11d
commit 85db06c9eb
6 changed files with 106 additions and 0 deletions
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static/data/abs/butadiene_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# geom :
# DOI :
# 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_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false

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static/data/abs/butadiene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# geom :
# DOI :
# 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_u (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false

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static/data/abs/butadiene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# geom :
# DOI :
# 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_u (\pi \rightarrow \pi^\star) 6.21 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.35 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false

19
static/data/abs/butadiene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# geom :
# DOI :
# 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_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false

11
static/data/abs/butadiene_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CC3(FC),d-aug-cc-pVQZ
# geom :
# DOI :
# 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 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false

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static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# geom :
# DOI :
# 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_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false