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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 | -896.0293500 | -896.3853970 | 0.3560470 | 0.0000000 | 896.3853970 | ||||||
cm-1 | 4350.6 | 3824.2 | 526.4 | ||||||||
eV | -24382.199 | 0.539 | -24381.659 | -24391.887 | 0.474 | -24391.413 | 9.689 | 0.065 | 9.754 | 0.000 | 24391.887 |