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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 | -341.5448811 | -341.8877364 | 0.3428553 | 0.0000000 | 341.8877364 | ||||||
cm-1 | 2859.6 | 2818.6 | 41.0 | ||||||||
eV | -9293.909 | 0.355 | -9293.554 | -9303.238 | 0.349 | -9302.889 | 9.330 | 0.005 | 9.335 | 0.000 | 9303.238 |