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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 | -2647.2495024 | -2647.6173470 | 0.3678446 | 0.0000000 | 2647.6173470 | ||||||
cm-1 | 396.3 | 320.0 | 76.3 | ||||||||
eV | -72035.322 | 0.049 | -72035.273 | -72045.332 | 0.040 | -72045.292 | 10.010 | 0.009 | 10.019 | 0.000 | 72045.332 |