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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 | -5144.9924740 | -5145.3801711 | 0.3876971 | 0.0000000 | 5145.3801711 | ||||||
cm-1 | 191.1 | 164.9 | 26.3 | ||||||||
eV | -140002.365 | 0.024 | -140002.341 | -140012.915 | 0.020 | -140012.894 | 10.550 | 0.003 | 10.553 | 0.000 | 140012.915 |