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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 | -322.1419584 | -322.3283408 | 0.1863824 | 0.0000000 | 322.3283408 | ||||||
cm-1 | 62.6 | 132.3 | -69.7 | ||||||||
eV | -8765.928 | 0.008 | -8765.921 | -8771.000 | 0.016 | -8770.984 | 5.072 | -0.009 | 5.063 | 0.000 | 8771.000 |