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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -243.3390722 | -243.7137562 | 0.3746839 | 0.0000000 | 243.7137562 | ||||||
cm-1 | 2955.5 | 3926.1 | -970.6 | ||||||||
eV | -6621.593 | 0.366 | -6621.226 | -6631.789 | 0.487 | -6631.302 | 10.196 | -0.120 | 10.075 | 0.000 | 6631.789 |