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Add Methanimine CC3 supporting

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Mickaël Véril 2020-01-07 15:21:04 +01:00
parent 81ad786acd
commit 46a96c3329
7 changed files with 84 additions and 0 deletions
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12
static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Methanimine
# 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^" (n \rightarrow \pi^\star) 5.26 _ _ false
1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.63 _ _ false

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static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Methanimine
# 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^" (n \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.62 _ _ false

12
static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Methanimine
# 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^" (n \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.61 _ _ false

12
static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Methanimine
# Comment :
# code :
# method : CC3(FC),d-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^" (n \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.62 _ _ false

12
static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat Normal file
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# Molecule : Methanimine
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# 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^" (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false

12
static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Methanimine
# 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 A^" (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false

12
static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Methanimine
# Comment :
# code :
# method : CC3(Full),d-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^" (n \rightarrow \pi^\star) 5.18 _ _ false
1 1 A_1 1 3 A^" (n \rightarrow \pi^\star) 4.60 _ _ false