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Add fluorescence data for formaldehyde

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Mickaël Véril 2019-11-17 16:36:36 +01:00
parent ff5aa637e2
commit 11e9cbe38c
8 changed files with 85 additions and 0 deletions
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static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.84

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static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.86

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static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.82

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static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : MRCC
# method : Exp.$^a$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo

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static/data/fluo/formaldehyde_Th.$^b$_Litt..dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : MRCC
# method : Th.$^b$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo

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static/data/fluo/formaldehyde_Th.$^c$_Litt..dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : MRCC
# method : Th.$^c$,Litt.
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo

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static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.86

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static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Fluores cence energies of the formaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_fluo
1 1 A_1 1 1 A'' 2.8