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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 | -25.6736079 | -26.0360741 | 0.3624662 | 0.0000000 | 26.0360741 | ||||||
cm-1 | 3470.4 | 2765.9 | 704.5 | ||||||||
eV | -698.614 | 0.430 | -698.184 | -708.478 | 0.343 | -708.135 | 9.863 | 0.087 | 9.951 | 0.000 | 708.478 |