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Add furan

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Mickaël Véril 2020-02-05 10:54:59 +01:00
parent 07c8e3a0ab
commit 7dee833add
14 changed files with 251 additions and 0 deletions
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20
static/data/abs/furan_CC3_6-31+G(d).dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : CC3,6-31+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_2 (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false

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static/data/abs/furan_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : CC3,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_2 (\pi \rightarrow 3s) 6.00 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false

20
static/data/abs/furan_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : CC3,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_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false

20
static/data/abs/furan_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : CCSDT,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_2 (\pi \rightarrow 3s) 6.28 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.52 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.77 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.19 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.71 _ _ false

20
static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : CCSDT,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_2 (\pi \rightarrow 3s) 6.00 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false

15
static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : CCSDT,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_2 (\pi \rightarrow 3s) 6.09 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false

15
static/data/abs/furan_Exp.$^f$_Litt..dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : Exp.$^f$,Litt.
# 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_2 (\pi \rightarrow 3s) 5.91 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.47 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false

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static/data/abs/furan_Exp.$^g$_Litt..dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : Exp.$^g$,Litt.
# 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_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.2 _ _ false

20
static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : NEVPT2,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_2 (\pi \rightarrow 3s) 6.28 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.68 _ _ false

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static/data/abs/furan_Th.$^a$_Litt..dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : Th.$^a$,Litt.
# 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_2 (\pi \rightarrow 3s) 5.92 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.16 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.46 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.48 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.99 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.86 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.42 _ _ false

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static/data/abs/furan_Th.$^b$_Litt..dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : Th.$^b$,Litt.
# 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_2 (\pi \rightarrow 3s) 6.13 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.68 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.79 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.91 _ _ false

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static/data/abs/furan_Th.$^c$_Litt..dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : Th.$^c$,Litt.
# 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_2 (\pi \rightarrow 3s) 5.94 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.46 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.26 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.89 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.41 _ _ false

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static/data/abs/furan_Th.$^d$_Litt..dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : Th.$^d$,Litt.
# 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_2 (\pi \rightarrow 3s) 5.91 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.60 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.72 _ _ false

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static/data/abs/furan_Th.$^e$_Litt..dat Normal file
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# Molecule : Furan
# Comment :
# code :
# method : Th.$^e$,Litt.
# 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_2 (\pi \rightarrow 3s) 6.10 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.66 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.36 _ _ false