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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 | -76.9164745 | -77.3271332 | 0.4106587 | 0.0000000 | 77.3271332 | ||||||
cm-1 | 5512.8 | 5734.1 | -221.3 | ||||||||
eV | -2093.004 | 0.684 | -2092.320 | -2104.178 | 0.711 | -2103.467 | 11.175 | -0.027 | 11.147 | 0.000 | 2104.178 |