diff --git a/static/data/water_exp.dat b/static/data/water_exp.dat new file mode 100644 index 00000000..ddd526bf --- /dev/null +++ b/static/data/water_exp.dat @@ -0,0 +1,19 @@ +# 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