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Delete inexisting fluorescence and zpe for water

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This commit is contained in:
Mickaël Véril 2019-11-18 10:17:55 +01:00
parent 73aa671222
commit 86ba8c5872
2 changed files with 0 additions and 27 deletions
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static/data/fluo/water_CCSD_aug-cc-pVQZ.dat
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#olecule : Water
# Comment : Fluorescence energies of the water molecule
# code : Molpro
# method : CCSD,aug-cc-pVQZ
# geom : CC2,cc-pVDZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### #############
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 B_1 0.23
1 1 A_1 1 1 A_2 4.23
1 1 A_1 1 2 A_1 8.38

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static/data/zpe/water_B3LYP_6-31pGs.dat
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# Molecule : Water
# Comment : Delta ZPE energies of the water molecule
# code : Gaussian16
# method : B3LYP,6-31+G*
# GS : CC3,aug-cc-pVTZ
# ES : CC2,cc-pVDZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_zpe
1 1 A_1 1 1 B_1 0.01
1 1 A_1 1 1 A_2 -0.02
1 1 A_1 1 2 A_1 -0.03