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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 | -135.1398088 | -135.3613755 | 0.2215667 | 0.0000000 | 135.3613755 | ||||||
cm-1 | 778.4 | 680.1 | 98.3 | ||||||||
eV | -3677.341 | 0.097 | -3677.245 | -3683.370 | 0.084 | -3683.286 | 6.029 | 0.012 | 6.041 | 0.000 | 3683.370 |