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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 | -1.7755818 | -2.1900550 | 0.4144731 | 0.0000000 | 2.1900550 | ||||||
cm-1 | 1722.5 | 2691.4 | -968.9 | ||||||||
eV | -48.316 | 0.214 | -48.102 | -59.594 | 0.334 | -59.261 | 11.278 | -0.120 | 11.158 | 0.000 | 59.594 |