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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 | -92.9921026 | -93.3007215 | 0.3086189 | 0.0000000 | 93.3007215 | ||||||
cm-1 | 7316.5 | 8246.8 | -930.3 | ||||||||
eV | -2530.444 | 0.907 | -2529.537 | -2538.842 | 1.022 | -2537.819 | 8.398 | -0.115 | 8.283 | 0.000 | 2538.842 |