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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 | -948.3633711 | -948.6516350 | 0.2882638 | 0.0000000 | 948.6516350 | ||||||
cm-1 | 3403.7 | 3290.9 | 112.8 | ||||||||
eV | -25806.280 | 0.422 | -25805.858 | -25814.124 | 0.408 | -25813.716 | 7.844 | 0.014 | 7.858 | 0.000 | 25814.124 |