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Add pyridine

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This commit is contained in:
Mickaël Véril 2020-02-05 20:01:38 +01:00
parent 4337428fe4
commit 96428182c3
12 changed files with 271 additions and 0 deletions
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25
static/data/abs/pyridine_CC3_6-31+G(d).dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : CC3,6-31+G(d)
# 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_1 (n \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false

25
static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false

25
static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false

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static/data/abs/pyridine_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : CCSDT,6-31+G(d)
# 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_1 (n \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.52 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.45 _ _ false

24
static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.00 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.42 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.36 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false

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static/data/abs/pyridine_Exp.$^h$_Litt..dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : Exp.$^h$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.24 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.43 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.28 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.22 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.22 _ _ false

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static/data/abs/pyridine_Exp.$^i$_Litt..dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : Exp.$^i$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.25 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.20 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.86 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.47 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.09 _ _ false

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static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : NEVPT2,aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.31 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.99 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.83 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.60 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.33 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false

19
static/data/abs/pyridine_Th.$^b$_Litt..dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^b$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.31 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.96 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.90 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.29 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.42 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.37 _ _ false

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static/data/abs/pyridine_Th.$^c$_Litt..dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.80 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.24 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.64 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.10 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.26 _ _ false

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static/data/abs/pyridine_Th.$^d$_Litt..dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^d$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.33 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 4.96 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false

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static/data/abs/pyridine_Th.$^g$_Litt..dat Normal file
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# Molecule : Pyridine
# Comment :
# code :
# method : Th.$^g$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.42 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.70 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.48 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.23 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.41 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.02 _ _ false