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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 | -7.7865928 | -8.0705321 | 0.2839393 | 0.0000000 | 8.0705321 | ||||||
cm-1 | 211.7 | 670.8 | -459.1 | ||||||||
eV | -211.884 | 0.026 | -211.858 | -219.610 | 0.083 | -219.527 | 7.726 | -0.057 | 7.669 | 0.000 | 219.610 |