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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 | -129.8160114 | -130.1718242 | 0.3558127 | 0.0000000 | 130.1718242 | ||||||
cm-1 | 2856.2 | 2848.3 | 7.9 | ||||||||
eV | -3532.473 | 0.354 | -3532.119 | -3542.155 | 0.353 | -3541.802 | 9.682 | 0.001 | 9.683 | 0.000 | 3542.155 |