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Add streptocyanine-c1

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Mickaël Véril 2020-02-17 09:53:48 +01:00
parent 92673ad0e0
commit fe6cf76a69
6 changed files with 72 additions and 0 deletions
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static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Streptocyanine-C1
# 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) 7.14 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false

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static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Streptocyanine-C1
# 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) 7.13 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.48 _ _ false

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static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Streptocyanine-C1
# 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) 7.12 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false

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static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Streptocyanine-C1
# 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) 7.11 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false

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static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Streptocyanine-C1
# Comment :
# code :
# method : exFCI,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) 7.14 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false

12
static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Streptocyanine-C1
# Comment :
# code :
# method : exFCI,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) 7.1 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.52 _ _ false