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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 | -340.3902303 | -340.7584717 | 0.3682414 | 0.0000000 | 340.7584717 | ||||||
cm-1 | 2691.8 | 2683.8 | 8.0 | ||||||||
eV | -9262.489 | 0.334 | -9262.155 | -9272.510 | 0.333 | -9272.177 | 10.020 | 0.001 | 10.021 | 0.000 | 9272.510 |