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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 | -5145.0046001 | -5145.3957497 | 0.3911496 | 0.0000000 | 5145.3957497 | ||||||
cm-1 | 191.6 | 167.0 | 24.6 | ||||||||
eV | -140002.695 | 0.024 | -140002.671 | -140013.339 | 0.021 | -140013.318 | 10.644 | 0.003 | 10.647 | 0.000 | 140013.339 |