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Add pyrrole

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This commit is contained in:
Mickaël Véril 2020-02-11 18:10:36 +01:00
parent 1a7bbb4a0a
commit 24a315c95d
5 changed files with 97 additions and 0 deletions
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static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : CC3(FC),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 A_2 (\pi \rightarrow 3s) 5.25 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false

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static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : CC3(FC),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 A_2 (\pi \rightarrow 3s) 5.15 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false

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static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# 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) 5.27 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.24 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false

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static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : CC3(FC),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 A_2 (\pi \rightarrow 3s) 5.24 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false

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static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# 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 (\pi \rightarrow 3p) 6.02 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.52 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.97 _ _ false