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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 | -129.8369803 | -130.1841780 | 0.3471978 | 0.0000000 | 130.1841780 | ||||||
cm-1 | 3627.6 | 3089.9 | 537.8 | ||||||||
eV | -3533.044 | 0.450 | -3532.594 | -3542.492 | 0.383 | -3542.109 | 9.448 | 0.067 | 9.514 | 0.000 | 3542.492 |