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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 | -957.5291046 | -957.8249481 | 0.2958435 | 0.0000000 | 957.8249481 | ||||||
cm-1 | 3688.4 | 3332.5 | 355.9 | ||||||||
eV | -26055.692 | 0.457 | -26055.235 | -26063.742 | 0.413 | -26063.329 | 8.050 | 0.044 | 8.094 | 0.000 | 26063.742 |