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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 | -170.2673877 | -170.6505590 | 0.3831713 | 0.0000000 | 170.6505590 | ||||||
cm-1 | 10335.5 | 10650.1 | -314.6 | ||||||||
eV | -4633.211 | 1.281 | -4631.930 | -4643.638 | 1.320 | -4642.317 | 10.427 | -0.039 | 10.388 | 0.000 | 4643.638 |