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Add TBE
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12
static/data/abs/acetaldehyde_TBE(FC).dat
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static/data/abs/acetaldehyde_TBE(FC).dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
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1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false
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12
static/data/abs/acetaldehyde_TBE.dat
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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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
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1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
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15
static/data/abs/acetylene_TBE(FC).dat
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static/data/abs/acetylene_TBE(FC).dat
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false
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1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false
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1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 99.2 _ false
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1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false
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1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 98.8 _ false
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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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false
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1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false
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1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false
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1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false
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1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false
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15
static/data/abs/ammonia_TBE(FC).dat
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static/data/abs/ammonia_TBE(FC).dat
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false
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1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 93.7 0.006 false
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1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false
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1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false
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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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false
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1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 93.7 0.006 false
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1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.65 94.0 0.003 false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.19 93.6 0.008 false
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1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 98.2 _ false
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21
static/data/abs/carbon_monoxyde_TBE(FC).dat
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static/data/abs/carbon_monoxyde_TBE(FC).dat
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 93.3 _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 91.8 _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 91.5 0.003 false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 92.9 0.2 false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 92.4 0.053 false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false
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21
static/data/abs/carbon_monoxyde_TBE.dat
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21
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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false
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1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 93.3 _ false
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1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 91.8 _ false
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1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.80 91.5 0.003 false
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1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 92.9 0.2 false
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1 1 A_1 1 1 \Pi (\mathrm{R}) 11.55 92.4 0.053 false
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1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 98.7 _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
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1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false
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1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false
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1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false
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14
static/data/abs/cyclopropene_TBE(FC).dat
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14
static/data/abs/cyclopropene_TBE(FC).dat
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@ -0,0 +1,14 @@
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# Molecule : Cyclopropene
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 95.1 0.071 false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 98.9 _ false
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14
static/data/abs/cyclopropene_TBE.dat
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14
static/data/abs/cyclopropene_TBE.dat
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@ -0,0 +1,14 @@
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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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 95.1 0.071 false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 98.0 _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.45 98.9 _ false
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17
static/data/abs/diazomethane_TBE(FC).dat
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static/data/abs/diazomethane_TBE(FC).dat
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.54 93.8 0.002 false
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1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 91.4 0.21 false
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1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.79 97.7 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.35 98.0 _ false
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1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.82 98.5 _ false
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17
static/data/abs/diazomethane_TBE.dat
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17
static/data/abs/diazomethane_TBE.dat
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@ -0,0 +1,17 @@
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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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.002 false
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1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.21 false
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1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false
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1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false
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21
static/data/abs/dinitrogen_TBE(FC).dat
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21
static/data/abs/dinitrogen_TBE(FC).dat
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@ -0,0 +1,21 @@
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# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false
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1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false
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1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.0 false
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1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 92.2 _ false
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1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.229 false
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1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 92.8 0.296 false
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1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.0 false
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1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false
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1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false
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1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false
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1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 98.8 _ false
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21
static/data/abs/dinitrogen_TBE.dat
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21
static/data/abs/dinitrogen_TBE.dat
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@ -0,0 +1,21 @@
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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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false
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1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false
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1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.0 false
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1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.30 92.2 _ false
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1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.229 false
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1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.95 92.8 0.296 false
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1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.0 false
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1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false
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1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false
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1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false
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1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.65 98.8 _ false
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16
static/data/abs/ethylene_TBE(FC).dat
Normal file
16
static/data/abs/ethylene_TBE(FC).dat
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@ -0,0 +1,16 @@
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# Molecule : Ethylene
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false
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1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false
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1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false
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1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false
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1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false
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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 :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false
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1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false
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1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false
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1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false
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1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false
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23
static/data/abs/formaldehyde_TBE(FC).dat
Normal file
23
static/data/abs/formaldehyde_TBE(FC).dat
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@ -0,0 +1,23 @@
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# Molecule : Formaldehyde
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# Comment :
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# code :
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# method : TBE(FC)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.22 90.8 0.001 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 99.0 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.06 97.1 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.94 97.4 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.10 97.2 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false
|
23
static/data/abs/formaldehyde_TBE.dat
Normal file
23
static/data/abs/formaldehyde_TBE.dat
Normal file
@ -0,0 +1,23 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.21 90.8 0.001 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 99.0 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.14 97.1 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.96 97.4 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.15 97.2 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.42 97.9 _ false
|
16
static/data/abs/formamide_TBE(FC).dat
Normal file
16
static/data/abs/formamide_TBE(FC).dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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'' (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false
|
16
static/data/abs/formamide_TBE.dat
Normal file
16
static/data/abs/formamide_TBE.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.81 88.6 0.001 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.64 89.3 0.251 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 7.41 89.6 0.111 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.7 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false
|
11
static/data/abs/hydrogen_chloride_TBE(FC).dat
Normal file
11
static/data/abs/hydrogen_chloride_TBE(FC).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false
|
11
static/data/abs/hydrogen_chloride_TBE.dat
Normal file
11
static/data/abs/hydrogen_chloride_TBE.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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 (\mathrm{CT}) 7.86 94.3 0.056 false
|
14
static/data/abs/hydrogen_sulfide_TBE(FC).dat
Normal file
14
static/data/abs/hydrogen_sulfide_TBE(FC).dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 94.3 0.063 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.81 98.7 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 98.4 _ false
|
14
static/data/abs/hydrogen_sulfide_TBE.dat
Normal file
14
static/data/abs/hydrogen_sulfide_TBE.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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 (\mathrm{R};n \rightarrow 4p) 6.10 94.6 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.29 94.3 0.063 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.74 98.7 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 98.4 _ false
|
17
static/data/abs/ketene_TBE(FC).dat
Normal file
17
static/data/abs/ketene_TBE(FC).dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false
|
17
static/data/abs/ketene_TBE.dat
Normal file
17
static/data/abs/ketene_TBE.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.06 93.9 0.035 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.19 94.4 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.85 98.1 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.14 94.4 _ false
|
12
static/data/abs/methanimine_TBE(FC).dat
Normal file
12
static/data/abs/methanimine_TBE(FC).dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 4.65 98.1 _ false
|
12
static/data/abs/methanimine_TBE.dat
Normal file
12
static/data/abs/methanimine_TBE.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 4.64 98.1 _ false
|
15
static/data/abs/nitrosomethane_TBE(FC).dat
Normal file
15
static/data/abs/nitrosomethane_TBE(FC).dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false
|
15
static/data/abs/nitrosomethane_TBE.dat
Normal file
15
static/data/abs/nitrosomethane_TBE.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false
|
12
static/data/abs/streptocyanine-c1_TBE(FC).dat
Normal file
12
static/data/abs/streptocyanine-c1_TBE(FC).dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Streptocyanine-C1
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false
|
12
static/data/abs/streptocyanine-c1_TBE.dat
Normal file
12
static/data/abs/streptocyanine-c1_TBE.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Streptocyanine-C1
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 98.3 _ false
|
16
static/data/abs/thioformaldehyde_TBE(FC).dat
Normal file
16
static/data/abs/thioformaldehyde_TBE(FC).dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(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 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.96 92.3 0.012 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 90.8 0.178 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.43 98.9 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 97.6 _ false
|
16
static/data/abs/thioformaldehyde_TBE.dat
Normal file
16
static/data/abs/thioformaldehyde_TBE.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# 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 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.99 92.3 0.012 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 90.8 0.178 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.9 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.76 97.6 _ false
|
12
static/data/fluo/acetylene_TBE(FC).dat
Normal file
12
static/data/fluo/acetylene_TBE(FC).dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC)
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false
|
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 :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 95.5 _ false
|
11
static/data/fluo/diazomethane_TBE(FC).dat
Normal file
11
static/data/fluo/diazomethane_TBE(FC).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC)
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false
|
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 :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false
|
11
static/data/fluo/formaldehyde_TBE(FC).dat
Normal file
11
static/data/fluo/formaldehyde_TBE(FC).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC)
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false
|
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 :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false
|
11
static/data/fluo/ketene_TBE(FC).dat
Normal file
11
static/data/fluo/ketene_TBE(FC).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC)
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false
|
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 :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false
|
11
static/data/fluo/nitrosomethane_TBE(FC).dat
Normal file
11
static/data/fluo/nitrosomethane_TBE(FC).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC)
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false
|
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 :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false
|
11
static/data/fluo/thioformaldehyde_TBE(FC).dat
Normal file
11
static/data/fluo/thioformaldehyde_TBE(FC).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE(FC)
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false
|
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 :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false
|
Loading…
Reference in New Issue
Block a user