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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 | -2862.9011031 | -2863.1754406 | 0.2743375 | 0.0000000 | 2863.1754406 | ||||||
cm-1 | 251.5 | 197.8 | 53.7 | ||||||||
eV | -77903.501 | 0.031 | -77903.470 | -77910.966 | 0.025 | -77910.941 | 7.465 | 0.007 | 7.472 | 0.000 | 77910.966 |