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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 | -2646.7719342 | -2647.1475095 | 0.3755753 | 0.0000000 | 2647.1475095 | ||||||
cm-1 | 330.6 | 275.9 | 54.6 | ||||||||
eV | -72022.327 | 0.041 | -72022.286 | -72032.547 | 0.034 | -72032.513 | 10.220 | 0.007 | 10.227 | 0.000 | 72032.547 |