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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 | -2861.2433690 | -2861.4983332 | 0.2549642 | 0.0000000 | 2861.4983332 | ||||||
cm-1 | 255.6 | 200.0 | 55.5 | ||||||||
eV | -77858.392 | 0.032 | -77858.360 | -77865.330 | 0.025 | -77865.305 | 6.938 | 0.007 | 6.945 | 0.000 | 77865.330 |