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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 | -342.1441548 | -342.5094062 | 0.3652514 | 0.0000000 | 342.5094062 | ||||||
cm-1 | 2860.7 | 2828.9 | 31.8 | ||||||||
eV | -9310.216 | 0.355 | -9309.861 | -9320.155 | 0.351 | -9319.804 | 9.939 | 0.004 | 9.943 | 0.000 | 9320.155 |