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Add acetone

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This commit is contained in:
Mickaël Véril 2020-02-05 10:13:10 +01:00
parent f014a97046
commit f7680ae56a
12 changed files with 194 additions and 0 deletions
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17
static/data/abs/acetone_CC3_6-31+G(d).dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false

17
static/data/abs/acetone_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.50 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false

17
static/data/abs/acetone_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

15
static/data/abs/acetone_CCSDTQ_6-31+G(d).dat Normal file
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# Molecule : Acetone
# Comment :
# code :
# method : CCSDTQ,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 (n \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false

17
static/data/abs/acetone_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false

17
static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.38 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

15
static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.43 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.58 _ _ false

16
static/data/abs/acetone_Exp.$^c$_Litt..dat Normal file
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# Molecule : Acetone
# Comment :
# code :
# method : Exp.$^c$,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 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false

12
static/data/abs/acetone_FCI_6-31+G(d).dat Normal file
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# Molecule : Acetone
# Comment :
# code :
# method : FCI,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 (n \rightarrow \pi^\star) 4.60 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false

17
static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.48 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.65 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.75 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false

17
static/data/abs/acetone_Th.$^a$_Litt..dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.58 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false

17
static/data/abs/acetone_Th.$^b$_Litt..dat Normal file
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# Molecule : Acetone
# 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 (n \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.58 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.98 _ _ false