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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 | -138.4021031 | -138.7281080 | 0.3260049 | 0.0000000 | 138.7281080 | ||||||
cm-1 | 5731.4 | 5280.1 | 451.4 | ||||||||
eV | -3766.113 | 0.711 | -3765.402 | -3774.984 | 0.655 | -3774.329 | 8.871 | 0.056 | 8.927 | 0.000 | 3774.984 |