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Add cyclopentadiene

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This commit is contained in:
Mickaël Véril 2020-02-05 16:54:23 +01:00
parent 3fb8361014
commit aba42a9751
14 changed files with 248 additions and 0 deletions
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20
static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false

20
static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false

20
static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false

20
static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.52 _ _ false

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static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false

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static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : CCSDT,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_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.78 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.41 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false

14
static/data/abs/cyclopentadiene_Exp.$^e$_Litt..dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.68 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.7 _ _ true

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static/data/abs/cyclopentadiene_Exp.$^f$_Litt..dat Normal file
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# Molecule : Cyclopentadiene
# 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 A_2 (\pi \rightarrow 3s) 5.63 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.35 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.31 _ _ false

13
static/data/abs/cyclopentadiene_Exp.$^g$_Litt..dat Normal file
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# Molecule : Cyclopentadiene
# Comment :
# code :
# method : Exp.$^g$,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_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.26 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ true

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static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.92 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.41 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.40 _ _ false

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static/data/abs/cyclopentadiene_Th.$^a$_Litt..dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.27 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.24 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.30 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.25 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.15 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.63 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.25 _ _ false

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static/data/abs/cyclopentadiene_Th.$^b$_Litt..dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.58 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.22 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.56 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.19 _ _ false

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static/data/abs/cyclopentadiene_Th.$^c$_Litt..dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.62 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.24 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.27 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.42 _ _ false

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static/data/abs/cyclopentadiene_Th.$^d$_Litt..dat Normal file
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# Molecule : Cyclopentadiene
# 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_2 (\pi \rightarrow \pi^\star) 5.58 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.43 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.47 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.58 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.65 _ _ false