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Add carbon monoxide

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This commit is contained in:
Mickaël Véril 2019-12-17 14:05:42 +01:00
parent 8cb4cf8feb
commit c30cb69997
13 changed files with 266 additions and 0 deletions
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static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false

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static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.9 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.63 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false

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static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.3 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false

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static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.75 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false

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static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false

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static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.93 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false

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static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.77 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false

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static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false

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static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.08 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.5 _ _ false

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static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false

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static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.5 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.7 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false

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static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# 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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.8 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false

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static/data/abs/carbon_monoxide_exp.dat Normal file
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# Molecule : Carbon monoxide
# Comment :
# code :
# method : Exp.$^e$,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 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false
1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.4 _ _ false
1 1 A_1 1 1 \Pi (\mathrm{R}) 11.53 _ _ false
1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false
1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false
1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false