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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 | -2861.4203423 | -2861.6840271 | 0.2636848 | 0.0000000 | 2861.6840271 | ||||||
cm-1 | 255.8 | 197.9 | 57.9 | ||||||||
eV | -77863.207 | 0.032 | -77863.176 | -77870.383 | 0.025 | -77870.358 | 7.175 | 0.007 | 7.182 | 0.000 | 77870.383 |