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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 | -2175.2129939 | -2175.4841392 | 0.2711453 | 0.0000000 | 2175.4841392 | ||||||
cm-1 | 427.9 | 348.7 | 79.2 | ||||||||
eV | -59190.556 | 0.053 | -59190.503 | -59197.934 | 0.043 | -59197.891 | 7.378 | 0.010 | 7.388 | 0.000 | 59197.934 |