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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 | -953.0253786 | -953.3176342 | 0.2922556 | 0.0000000 | 953.3176342 | ||||||
cm-1 | 3768.8 | 3357.4 | 411.4 | ||||||||
eV | -25933.139 | 0.467 | -25932.672 | -25941.092 | 0.416 | -25940.676 | 7.953 | 0.051 | 8.004 | 0.000 | 25941.092 |