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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 | -22.0229558 | -22.3082958 | 0.2853400 | 0.0000000 | 22.3082958 | ||||||
cm-1 | 582.4 | 2608.7 | -2026.3 | ||||||||
eV | -599.275 | 0.072 | -599.203 | -607.040 | 0.323 | -606.716 | 7.764 | -0.251 | 7.513 | 0.000 | 607.040 |