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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 | -2520.9885886 | -2521.2427402 | 0.2541517 | 0.0000000 | 2521.2427402 | ||||||
cm-1 | 1566.5 | 1492.8 | 73.7 | ||||||||
eV | -68599.588 | 0.194 | -68599.394 | -68606.504 | 0.185 | -68606.319 | 6.916 | 0.009 | 6.925 | 0.000 | 68606.504 |