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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 | -5145.0125385 | -5145.3990562 | 0.3865177 | 0.0000000 | 5145.3990562 | ||||||
cm-1 | 173.2 | 153.4 | 19.8 | ||||||||
eV | -140002.911 | 0.021 | -140002.890 | -140013.429 | 0.019 | -140013.410 | 10.518 | 0.002 | 10.520 | 0.000 | 140013.429 |