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Add experimental datas

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Mickaël Véril 2019-09-19 20:34:58 +02:00
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# Molecule : Water
# Comment : Water experimental
# GS_code : experimental
# GS_method : experimental
# GS_geom : experimental
# ES_code : experimental
# ES_method : experimental
# ES_geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### #######################
# Spin Number Symm Spin Number Symm E_abs E_fluo E_zpe
1 1 A_1 1 1 B_1 7.41
1 1 A_1 1 1 A_2 9.20
1 1 A_1 1 2 A_1 9.67
1 1 A_1 1 3 B_1 7.20
1 1 A_1 3 1 A_2 8.90
1 1 A_1 3 1 A_1 9.46