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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 | -99.7701142 | -100.3515441 | 0.5814298 | 0.0000000 | 100.3515441 | ||||||
cm-1 | 1509.0 | 2006.6 | -497.6 | ||||||||
eV | -2714.883 | 0.187 | -2714.696 | -2730.704 | 0.249 | -2730.456 | 15.822 | -0.062 | 15.760 | 0.000 | 2730.704 |