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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 | -115.5351466 | -115.8481386 | 0.3129919 | 0.0000000 | 115.8481386 | ||||||
cm-1 | 9041.3 | 8689.6 | 351.8 | ||||||||
eV | -3143.871 | 1.121 | -3142.750 | -3152.388 | 1.077 | -3151.311 | 8.517 | 0.044 | 8.561 | 0.000 | 3152.388 |