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Add glyoxal

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This commit is contained in:
Mickaël Véril 2020-02-11 17:43:45 +01:00
parent 85db06c9eb
commit 3a30dff715
7 changed files with 133 additions and 0 deletions
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static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false

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static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat Normal file
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# Molecule : Glyoxal
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# 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_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.74 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false

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static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.55 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false

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static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false

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static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.67 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false

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static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Glyoxal
# 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_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false

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static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.87 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow3p) 7.73 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false