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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 | -170.3974683 | -170.7792549 | 0.3817867 | 0.0000000 | 170.7792549 | ||||||
cm-1 | 10331.5 | 10709.3 | -377.8 | ||||||||
eV | -4636.751 | 1.281 | -4635.470 | -4647.140 | 1.328 | -4645.812 | 10.389 | -0.047 | 10.342 | 0.000 | 4647.140 |