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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 | -891.7830314 | -892.1322031 | 0.3491717 | 0.0000000 | 892.1322031 | ||||||
cm-1 | 3823.9 | 3365.3 | 458.6 | ||||||||
eV | -24266.650 | 0.474 | -24266.176 | -24276.152 | 0.417 | -24275.735 | 9.501 | 0.057 | 9.558 | 0.000 | 24276.152 |