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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 | -61.8213660 | -62.1899045 | 0.3685385 | 0.0000000 | 62.1899045 | ||||||
cm-1 | 501.8 | 658.9 | -157.1 | ||||||||
eV | -1682.245 | 0.062 | -1682.183 | -1692.273 | 0.082 | -1692.192 | 10.028 | -0.019 | 10.009 | 0.000 | 1692.273 |