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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 | -459.7646536 | -460.2115981 | 0.4469445 | 0.0000000 | 460.2115981 | ||||||
cm-1 | 1315.5 | 1421.0 | -105.5 | ||||||||
eV | -12510.832 | 0.163 | -12510.669 | -12522.994 | 0.176 | -12522.818 | 12.162 | -0.013 | 12.149 | 0.000 | 12522.994 |