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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 | -5137.0938783 | -5137.5077500 | 0.4138717 | 0.0000000 | 5137.5077500 | ||||||
cm-1 | 150.3 | 145.6 | 4.7 | ||||||||
eV | -139787.433 | 0.019 | -139787.415 | -139798.695 | 0.018 | -139798.677 | 11.262 | 0.001 | 11.263 | 0.000 | 139798.695 |