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Fix triazine data for QUEST#3 main paper

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This commit is contained in:
Mickaël Véril 2020-08-25 17:49:07 +02:00
parent 3749efcdb0
commit 67727dcab1
21 changed files with 256 additions and 256 deletions
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26
static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat
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@ -8,16 +8,16 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false

28
static/data/abs/triazine_CC2_aug-cc-pVTZ.dat
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@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false

28
static/data/abs/triazine_CC3(FC)_6-31+G(d).dat
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@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false

28
static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat
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@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false

28
static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat
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@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false

28
static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat
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@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.35 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.63 _ _ false

28
static/data/abs/triazine_CC3_6-31+G(d).dat
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@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.44 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.89 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.12 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.85 _ _ false

28
static/data/abs/triazine_CC3_aug-cc-pVDZ.dat
View File

@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.81 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.24 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.82 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.97 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false

28
static/data/abs/triazine_CC3_aug-cc-pVTZ.dat
View File

@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false

16
static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28 _ _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.37 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.96 _ _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.28 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.37 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.96 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.95 _ _ false

12
static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -8,9 +8,9 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false

26
static/data/abs/triazine_CCSDT_6-31+G(d).dat
View File

@ -8,16 +8,16 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false

24
static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat
View File

@ -8,15 +8,15 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.21 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.80 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.31 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.21 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.80 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.68 _ _ false

16
static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat
View File

@ -8,11 +8,11 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.32 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.94 _ _ false

28
static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat
View File

@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34 _ _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.45 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 8.13 _ _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.34 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.45 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 8.13 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 8.14 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.59 _ _ false

26
static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat
View File

@ -8,16 +8,16 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.83 _ _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.83 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.84 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.91 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.71 _ _ false

28
static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.95 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.30 _ _ false
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.45 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.98 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.34 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.73 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.36 _ _ false

20
static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -8,13 +8,13 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.69 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.60 _ _ false

28
static/data/abs/triazine_TBE(FC)_aug-cc-pVTZ.dat
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@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 88.3 0.014 false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 90.4 _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.32 90.9 0.016 false
1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.78 82.6 _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 90.0 0.451 false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 96.7 _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 97.6 _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 88.3 0.014 false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 90.4 _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.32 90.9 0.016 false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.78 82.6 _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 90.0 0.451 false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 96.7 _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 96.2 _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 98.2 _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.62 97.6 _ false

28
static/data/abs/triazine_TBE_CBS.dat
View File

@ -8,17 +8,17 @@
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 88.3 0.014 false
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23 90.4 _ false
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.36 90.9 0.016 false
1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 82.6 _ false
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93 90.0 0.451 false
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.34 96.7 _ false
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 96.2 _ false
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 98.2 _ false
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61 97.6 _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 88.3 0.014 false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 88.3 _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 85.7 _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.23 90.4 _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.36 90.9 0.016 false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 82.6 _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.93 90.0 0.451 false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.34 96.7 _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 96.6 _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 96.2 _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 98.2 _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 96.9 _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.61 97.6 _ false

10
static/data/abs/triazine_exp.dat
View File

@ -8,8 +8,8 @@
# 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^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.76 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.76 _ _ false