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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 | -99.3030473 | -99.7628169 | 0.4597696 | 0.0000000 | 99.7628169 | ||||||
cm-1 | 918.6 | 886.1 | 32.5 | ||||||||
eV | -2702.173 | 0.114 | -2702.059 | -2714.684 | 0.110 | -2714.574 | 12.511 | 0.004 | 12.515 | 0.000 | 2714.684 |