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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 | -113.3983009 | -113.6978044 | 0.2995035 | 0.0000000 | 113.6978044 | ||||||
cm-1 | 2864.7 | 2853.3 | 11.5 | ||||||||
eV | -3085.725 | 0.355 | -3085.370 | -3093.875 | 0.354 | -3093.521 | 8.150 | 0.001 | 8.151 | 0.000 | 3093.875 |