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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 | -94.2807356 | -94.6461288 | 0.3653933 | 0.0000000 | 94.6461288 | ||||||
cm-1 | 7887.4 | 8721.5 | -834.1 | ||||||||
eV | -2565.509 | 0.978 | -2564.531 | -2575.452 | 1.081 | -2574.371 | 9.943 | -0.103 | 9.839 | 0.000 | 2575.452 |