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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 | -243.3447314 | -243.7210341 | 0.3763027 | 0.0000000 | 243.7210341 | ||||||
cm-1 | 3008.0 | 4000.8 | -992.9 | ||||||||
eV | -6621.747 | 0.373 | -6621.374 | -6631.987 | 0.496 | -6631.491 | 10.240 | -0.123 | 10.117 | 0.000 | 6631.987 |