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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 | -129.3014285 | -129.6752472 | 0.3738187 | 0.0000000 | 129.6752472 | ||||||
cm-1 | 2686.3 | 2690.8 | -4.4 | ||||||||
eV | -3518.471 | 0.333 | -3518.138 | -3528.643 | 0.334 | -3528.309 | 10.172 | -0.001 | 10.172 | 0.000 | 3528.643 |