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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 | -94.2503211 | -94.6109896 | 0.3606685 | 0.0000000 | 94.6109896 | ||||||
cm-1 | 7629.9 | 8401.7 | -771.8 | ||||||||
eV | -2564.682 | 0.946 | -2563.736 | -2574.496 | 1.042 | -2573.454 | 9.814 | -0.096 | 9.719 | 0.000 | 2574.496 |