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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 | -129.2898172 | -129.6590668 | 0.3692496 | 0.0000000 | 129.6590668 | ||||||
cm-1 | 2631.7 | 2560.1 | 71.7 | ||||||||
eV | -3518.155 | 0.326 | -3517.829 | -3528.203 | 0.317 | -3527.885 | 10.048 | 0.009 | 10.057 | 0.000 | 3528.203 |