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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 | -398.9917660 | -399.0303525 | 0.0385865 | -398.9705131 | 0.0598394 | ||||||
cm-1 | 88.2 | 167.9 | -79.8 | ||||||||
eV | -10857.118 | 0.011 | -10857.107 | -10858.168 | 0.021 | -10858.147 | 1.050 | -0.010 | 1.040 | -10856.540 | 1.628 |