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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 | -7.2281583 | -7.5795770 | 0.3514186 | 0.0000000 | 7.5795770 | ||||||
cm-1 | 2870.6 | 2831.5 | 39.1 | ||||||||
eV | -196.688 | 0.356 | -196.332 | -206.251 | 0.351 | -205.900 | 9.563 | 0.005 | 9.567 | 0.000 | 206.251 |