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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 | -90.0580984 | -90.2784053 | 0.2203069 | 0.0000000 | 90.2784053 | ||||||
cm-1 | 725.9 | 1024.4 | -298.5 | ||||||||
eV | -2450.605 | 0.090 | -2450.515 | -2456.600 | 0.127 | -2456.473 | 5.995 | -0.037 | 5.958 | 0.000 | 2456.600 |