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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 | -339.8172326 | -340.1689733 | 0.3517406 | 0.0000000 | 340.1689733 | ||||||
cm-1 | 2697.3 | 2690.1 | 7.2 | ||||||||
eV | -9246.897 | 0.334 | -9246.563 | -9256.469 | 0.334 | -9256.135 | 9.571 | 0.001 | 9.572 | 0.000 | 9256.469 |