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Add hydrogen sulfide CC3 supporting

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Mickaël Véril 2020-01-07 13:45:34 +01:00
parent a8b14bba72
commit ba3cc8382b
11 changed files with 154 additions and 0 deletions
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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,aug-cc-pV5Z(Full)
# 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 4p) 6.12 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.76 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false

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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,aug-cc-pVDZ(FC)
# 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 4p) 6.29 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.91 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.75 _ _ false

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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,aug-cc-pVQZ(FC)
# 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 4p) 6.16 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false

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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,aug-cc-pVQZ(Full)
# 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 4p) 6.15 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.28 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false

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static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,aug-cc-pVTZ(FC)
# 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 4p) 6.19 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.82 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false

14
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,d-aug-cc-pV5Z(Full)
# 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 4p) 6.11 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.75 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.94 _ _ false

14
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ(FC)
# 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 4p) 6.15 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false

14
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ(Full)
# 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 4p) 6.14 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false

14
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,d-aug-cc-pVTZ(FC)
# 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 4p) 6.17 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.24 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.81 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.88 _ _ false

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static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ(FC)
# 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 4p) 6.15 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.80 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.93 _ _ false

14
static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ(Full)
# 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 4p) 6.14 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.27 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 4p) 5.79 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 4s) 5.92 _ _ false