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15 lines
677 B
Plaintext
15 lines
677 B
Plaintext
# Molecule : Ammonia
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# Comment : Absorption energies of the ammonia molecule
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# code : MRCC
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# method : CCSDTQP,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ############
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 6.48
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1 1 A_1 1 1 E 8.08
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1 1 A_1 1 2 A_1 9.68
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1 1 A_1 1 2 A_2 10.41
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1 1 A_1 3 1 A_2 6.19 |