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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 | -108.4139318 | -108.9914189 | 0.5774871 | 0.0000000 | 108.9914189 | ||||||
cm-1 | 1150.9 | 1239.6 | -88.7 | ||||||||
eV | -2950.093 | 0.143 | -2949.950 | -2965.807 | 0.154 | -2965.654 | 15.714 | -0.011 | 15.703 | 0.000 | 2965.807 |