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Pyrimidine

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This commit is contained in:
Mickaël Véril 2020-02-06 09:37:30 +01:00
parent c7aac0a186
commit a28572d050
12 changed files with 233 additions and 0 deletions
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21
static/data/abs/pyrimidine_CC3_6-31+G(d).dat Normal file
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# Molecule : Pyrimidine
# 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) 4.58 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false

21
static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrimidine
# 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) 4.48 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false

21
static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrimidine
# 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) 4.44 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.72 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false

20
static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Pyrimidine
# 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) 4.57 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.80 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.76 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false

21
static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrimidine
# 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) 4.48 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.97 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.59 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false

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static/data/abs/pyrimidine_Exp.$^e$_Litt..dat Normal file
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# Molecule : Pyrimidine
# Comment :
# code :
# method : Exp.$^e$,Litt.
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ false

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static/data/abs/pyrimidine_Exp.$^f$_Litt..dat Normal file
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# Molecule : Pyrimidine
# Comment :
# code :
# method : Exp.$^f$,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) 4.18 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.69 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.67 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.02 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.85 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.93 _ _ false

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static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrimidine
# 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) 4.55 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.84 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.02 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.77 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.17 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false

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static/data/abs/pyrimidine_Th.$^a$_Litt..dat Normal file
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# Molecule : Pyrimidine
# Comment :
# code :
# method : Th.$^a$,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) 4.26 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.03 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.81 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false

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static/data/abs/pyrimidine_Th.$^b$_Litt..dat Normal file
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# Molecule : Pyrimidine
# 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) 4.40 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.85 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false

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static/data/abs/pyrimidine_Th.$^c$_Litt..dat Normal file
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# Molecule : Pyrimidine
# 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) 4.32 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.84 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.71 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false

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static/data/abs/pyrimidine_Th.$^d$_Litt..dat Normal file
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# Molecule : Pyrimidine
# 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) 4.24 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.84 _ _ false
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.11 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false