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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 | -114.1909462 | -114.5244153 | 0.3334691 | 0.0000000 | 114.5244153 | ||||||
cm-1 | 702.1 | 609.1 | 93.1 | ||||||||
eV | -3107.294 | 0.087 | -3107.207 | -3116.368 | 0.076 | -3116.292 | 9.074 | 0.012 | 9.086 | 0.000 | 3116.368 |