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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 | -129.4212944 | -129.8140385 | 0.3927441 | 0.0000000 | 129.8140385 | ||||||
cm-1 | 2874.3 | 2900.0 | -25.7 | ||||||||
eV | -3521.733 | 0.356 | -3521.376 | -3532.420 | 0.360 | -3532.060 | 10.687 | -0.003 | 10.684 | 0.000 | 3532.420 |