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Add TBE files
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12
static/data/abs/acetaldehyde_TBE.dat
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12
static/data/abs/acetaldehyde_TBE.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pis} 4.31 4.31 91.3 0.0
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1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pis} _ 3.98 97.9 _
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15
static/data/abs/acetylene_TBE.dat
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static/data/abs/acetylene_TBE.dat
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 7.1 7.1 96.5 _
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 7.44 7.44 93.3 _
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pis} 5.53 5.56 99.2 _
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 6.4 6.4 99.0 _
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 7.08 7.09 98.8 _
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15
static/data/abs/ammonia_TBE.dat
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static/data/abs/ammonia_TBE.dat
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 3s} 6.59 6.66 93.5 0.086
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1 1 A_1 1 1 E {\Ryd;n \rightarrow 3p} 8.16 8.21 93.7 0.006
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1 1 A_1 1 1 A_1 {\Ryd;n \rightarrow 3p} 9.33 8.65 94.0 0.003
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1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 4s} 9.96 9.19 93.6 0.008
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1 1 A_1 1 3 A_2 {\Ryd;n \rightarrow 3s} 6.31 6.37 98.2 _
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21
static/data/abs/carbon_monoxyde_TBE.dat
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static/data/abs/carbon_monoxyde_TBE.dat
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 \Pi {\mathrm{V};n \rightarrow \pis} 8.49 8.48 93.1 0.084
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1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pis} 9.92 9.98 93.3 _
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1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pis} 10.06 10.1 91.8 _
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1 1 A_1 1 1 \Sigma^+ {\Ryd} 10.95 10.8 91.5 0.003
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1 1 A_1 2 1 \Sigma^+ {\Ryd} 11.52 11.42 92.9 0.2
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1 1 A_1 1 1 \Pi {\Ryd} 11.72 11.55 92.4 0.053
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1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pis} 6.28 6.28 98.7 _
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1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pis} 8.45 8.49 98.7 _
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1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pis} 9.27 9.28 98.4 _
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1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pis} 9.8 9.77 97.5 _
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1 1 A_1 1 3 \Sigma^+ {\Ryd} 10.47 10.37 98.0 _
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14
static/data/abs/cyclopropene_TBE.dat
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static/data/abs/cyclopropene_TBE.dat
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pis} _ 6.68 92.8 0.001
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1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pis} _ 6.78 95.1 0.071
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1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pis} 4.38 4.38 98.0 _
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1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pis} 6.45 6.45 98.9 _
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17
static/data/abs/diazomethane_TBE.dat
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static/data/abs/diazomethane_TBE.dat
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pis} 3.14 3.13 90.1 _
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1 1 A_1 1 1 B_1 {\Ryd;\pi \rightarrow 3s} 5.54 5.59 93.8 0.002
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pis} 5.9 5.89 91.4 0.21
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1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pis} _ 2.8 97.7 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 4.05 4.05 98.6 _
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1 1 A_1 1 3 B_1 {\Ryd;\pi \rightarrow 3s} 5.35 5.4 98.0 _
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1 1 A_1 1 3 A_1 {\Ryd;\pi \rightarrow 3p} 6.82 6.72 98.5 _
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21
static/data/abs/dinitrogen_TBE.dat
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static/data/abs/dinitrogen_TBE.dat
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# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 \Pi_g {\mathrm{V};n \rightarrow \pis} 9.34 9.33 92.6 _
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1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 9.88 9.91 97.2 _
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 10.29 10.31 95.9 0.0
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1 1 A_1 1 1 \Sigma_g^+ {\Ryd} 12.98 12.3 92.2 _
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1 1 A_1 1 1 \Pi_u {\Ryd} 13.03 12.73 82.9 0.229
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1 1 A_1 1 1 \Sigma_u^+ {\Ryd} 13.09 12.95 92.8 0.296
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1 1 A_1 2 1 \Pi_u {\Ryd} 13.46 13.27 87.4 0.0
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pis} 7.7 7.74 99.3 _
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1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pis} 8.01 8.03 98.4 _
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 8.87 8.88 99.3 _
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 9.66 9.65 98.8 _
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16
static/data/abs/ethylene_TBE.dat
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static/data/abs/ethylene_TBE.dat
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# Molecule : Ethylene
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 B_{3u} {\Ryd;\pi \rightarrow 3s} 7.4 7.44 95.1 0.078
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1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pis} _ 7.89 95.8 0.346
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1 1 A_1 1 1 B_{1g} {\Ryd;\pi \rightarrow 3p} 8.07 8.09 95.3 _
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1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pis} 4.54 4.54 99.1 _
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1 1 A_1 1 3 B_{3u} {\Ryd;\pi \rightarrow 3s} _ 7.28 98.5 _
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1 1 A_1 1 3 B_{1g} {\Ryd;\pi \rightarrow 3p} _ 8.0 98.4 _
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23
static/data/abs/formaldehyde_TBE.dat
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static/data/abs/formaldehyde_TBE.dat
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# Molecule : Formaldehyde
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A_2 {\mathrm{V}; n \rightarrow \pis} 3.98 3.97 91.5 _
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1 1 A_1 1 1 B_2 {\Ryd;n \rightarrow 3s} 7.23 7.3 91.7 0.021
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1 1 A_1 1 1 B_2 {\Ryd;n \rightarrow 3p} 8.13 8.14 92.4 0.037
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1 1 A_1 1 1 A_1 {\Ryd;n \rightarrow 3p} 8.23 8.27 91.9 0.052
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1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 3p} 8.67 8.5 91.7 _
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1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pis} 9.22 9.21 90.8 0.001
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pis} 9.43 9.26 90.4 0.135
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pis} 3.58 3.58 98.1 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 6.06 6.07 99.0 _
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1 1 A_1 1 3 B_2 {\Ryd;n \rightarrow 3s} 7.06 7.14 97.1 _
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1 1 A_1 1 3 B_2 {\Ryd;n \rightarrow 3p} 7.94 7.96 97.4 _
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1 1 A_1 1 3 A_1 {\Ryd;n \rightarrow 3p} 8.1 8.15 97.2 _
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1 1 A_1 1 3 B_1 {\Ryd;n \rightarrow 3d} 8.42 8.42 97.9 _
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16
static/data/abs/formamide_TBE.dat
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static/data/abs/formamide_TBE.dat
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# Molecule : Formamide
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pis} _ 5.63 90.8 0.0
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1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3s} _ 6.81 88.6 0.001
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1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pis} 7.63 7.64 89.3 0.251
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1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3p} _ 7.41 89.6 0.111
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1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pis} _ 5.37 97.7 _
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1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pis} _ 5.81 98.2 _
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11
static/data/abs/hydrogen_chloride_TBE.dat
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11
static/data/abs/hydrogen_chloride_TBE.dat
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# Molecule : Hydrogen chloride
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 \Pi {\mathrm{CT}} 7.84 7.86 94.3 0.056
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14
static/data/abs/hydrogen_sulfide_TBE.dat
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14
static/data/abs/hydrogen_sulfide_TBE.dat
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# Molecule : Hydrogen sulfide
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 4p} 6.18 6.1 94.6 _
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1 1 A_1 1 1 B_1 {\Ryd;n \rightarrow 4s} 6.24 6.29 94.3 0.063
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1 1 A_1 1 3 A_2 {\Ryd;n \rightarrow 4p} 5.81 5.74 98.7 _
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1 1 A_1 1 3 B_1 {\Ryd;n \rightarrow 4s} 5.88 5.94 98.4 _
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17
static/data/abs/ketene_TBE.dat
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17
static/data/abs/ketene_TBE.dat
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# Molecule : Ketene
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pis} 3.86 3.86 91.0 _
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1 1 A_1 1 1 B_1 {\Ryd;n \rightarrow 3s} 6.01 6.06 93.9 0.035
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1 1 A_1 1 1 A_2 {\Ryd;\pi \rightarrow 3p} 7.18 7.19 94.4 _
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pis} 3.77 3.77 91.0 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 5.61 5.6 98.6 _
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1 1 A_1 1 3 B_1 {\Ryd;n \rightarrow 3s} 5.79 5.85 98.1 _
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1 1 A_1 1 3 A_2 {\Ryd;\pi \rightarrow 3p} 7.12 7.14 94.4 _
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12
static/data/abs/methanimine_TBE.dat
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12
static/data/abs/methanimine_TBE.dat
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@ -0,0 +1,12 @@
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# Molecule : Methanimine
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A'' {\mathrm{V}; n \rightarrow \pis} 5.23 5.21 90.7 0.003
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1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pis} 4.65 4.64 98.1 _
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15
static/data/abs/nitrosomethane_TBE.dat
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15
static/data/abs/nitrosomethane_TBE.dat
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# Molecule : Nitrosomethane
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pis} _ 1.95 93.0 0.0
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1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pis,\pis} 4.72 4.69 2.5 0.0
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1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3s/3p} _ 6.42 90.8 0.006
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1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pis} 1.16 1.16 98.4 _
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1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pis} 5.6 5.61 98.9 _
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12
static/data/abs/streptocyanine-c1_TBE.dat
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12
static/data/abs/streptocyanine-c1_TBE.dat
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@ -0,0 +1,12 @@
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# Molecule : Streptocyanine-C1
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pis} _ 7.12 88.7 0.347
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1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pis} 5.52 5.52 98.3 _
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16
static/data/abs/thioformaldehyde_TBE.dat
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16
static/data/abs/thioformaldehyde_TBE.dat
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@ -0,0 +1,16 @@
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# Molecule : Thioformaldehyde
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pis} 2.22 2.2 89.3 _
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1 1 A_1 1 1 B_2 {\Ryd;n \rightarrow 4s} 5.96 5.99 92.3 0.012
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pis} _ 6.34 90.8 0.178
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pis} 1.94 1.94 97.7 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 3.43 3.44 98.9 _
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1 1 A_1 1 3 B_2 {\Ryd;n \rightarrow 4s} _ 5.76 97.6 _
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12
static/data/fluo/acetylene_TBE.dat
Normal file
12
static/data/fluo/acetylene_TBE.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||||
####################### ####################### ######################################## ################# ####### ###################
|
||||
# Number Spin Symm Number Spin Symm type E_fluo Corr %T1 f
|
||||
1 1 A_1 1 1 A_u {\mathrm{V};\pi \rightarrow \pis} 3.64 3.63 95.6 _
|
||||
1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pis} 3.85 3.85 95.5 _
|
11
static/data/fluo/diazomethane_TBE.dat
Normal file
11
static/data/fluo/diazomethane_TBE.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||||
####################### ####################### ######################################## ################# ####### ###################
|
||||
# Number Spin Symm Number Spin Symm type E_fluo Corr %T1 f
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pis} 0.71 0.7 87.4 _
|
11
static/data/fluo/formaldehyde_TBE.dat
Normal file
11
static/data/fluo/formaldehyde_TBE.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||||
####################### ####################### ######################################## ################# ####### ###################
|
||||
# Number Spin Symm Number Spin Symm type E_fluo Corr %T1 f
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pis} 2.8 2.8 87.8 _
|
11
static/data/fluo/ketene_TBE.dat
Normal file
11
static/data/fluo/ketene_TBE.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||||
####################### ####################### ######################################## ################# ####### ###################
|
||||
# Number Spin Symm Number Spin Symm type E_fluo Corr %T1 f
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pis} 1.0 1.0 87.9 _
|
11
static/data/fluo/nitrosomethane_TBE.dat
Normal file
11
static/data/fluo/nitrosomethane_TBE.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||||
####################### ####################### ######################################## ################# ####### ###################
|
||||
# Number Spin Symm Number Spin Symm type E_fluo Corr %T1 f
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pis} _ 1.66 92.7 _
|
11
static/data/fluo/thioformaldehyde_TBE.dat
Normal file
11
static/data/fluo/thioformaldehyde_TBE.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||||
####################### ####################### ######################################## ################# ####### ###################
|
||||
# Number Spin Symm Number Spin Symm type E_fluo Corr %T1 f
|
||||
1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pis} 1.95 1.94 87.2 _
|
Loading…
Reference in New Issue
Block a user