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Add first table

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Mickaël Véril 2019-12-17 12:19:26 +01:00
parent b7115b96c2
commit 2030daf9e9
15 changed files with 240 additions and 0 deletions
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16
static/data/abs/water_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# 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 B_1 (n \rightarrow 3s) 7.51 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.92 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false

16
static/data/abs/water_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,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_1 (n \rightarrow 3s) 7.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.0 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false

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static/data/abs/water_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# 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 B_1 (n \rightarrow 3s) 7.6 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.97 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false

16
static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CCSDTQP,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_1 (n \rightarrow 3s) 7.53 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false

16
static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CCSDTQ,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_1 (n \rightarrow 3s) 7.53 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.31 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.48 _ _ false

16
static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CCSDTQ,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_1 (n \rightarrow 3s) 7.62 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.4 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.98 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.23 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.53 _ _ false

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static/data/abs/water_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# 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 B_1 (n \rightarrow 3s) 7.5 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.28 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.9 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.45 _ _ false

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static/data/abs/water_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CCSDT,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_1 (n \rightarrow 3s) 7.64 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.98 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.26 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.25 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false

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static/data/abs/water_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# 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 B_1 (n \rightarrow 3s) 7.59 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.95 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.2 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.5 _ _ false

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static/data/abs/water_Exp.$^a$_Litt..dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : Exp.$^a$,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 B_1 (n \rightarrow 3s) 7.41 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.2 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.67 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.2 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 8.9 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.46 _ _ false

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static/data/abs/water_Th.$^b$_Litt..dat Normal file
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# Molecule : Water
# 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 B_1 (n \rightarrow 3s) 7.81 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.3 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.91 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.42 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.42 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.78 _ _ false

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static/data/abs/water_Th.$^c$_Litt..dat Normal file
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# Molecule : Water
# 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 B_1 (n \rightarrow 3s) 7.57 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.33 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.91 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.21 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.19 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.5 _ _ false

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static/data/abs/water_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : exFCI,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_1 (n \rightarrow 3s) 7.53 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.14 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.14 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.49 _ _ false

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static/data/abs/water_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : exFCI,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_1 (n \rightarrow 3s) 7.68 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.46 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.02 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.3 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.58 _ _ false

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static/data/abs/water_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : exFCI,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_1 (n \rightarrow 3s) 7.62 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.99 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.24 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false