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QUESTDB_website/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat

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# Molecule : Ammonia
# Comment : Absorption energies of the ammonia molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 6.59
1 1 A_1 1 1 E 8.16
1 1 A_1 1 2 A_1 9.33
1 1 A_1 1 2 A_2 9.96
1 1 A_1 3 1 A_2 6.31