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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 | -451.9169924 | -452.1803388 | 0.2633464 | 0.0000000 | 452.1803388 | ||||||
cm-1 | 596.1 | 663.5 | -67.4 | ||||||||
eV | -12297.287 | 0.074 | -12297.213 | -12304.453 | 0.082 | -12304.371 | 7.166 | -0.008 | 7.158 | 0.000 | 12304.453 |