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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 | -2864.7194401 | -2864.9860444 | 0.2666043 | 0.0000000 | 2864.9860444 | ||||||
cm-1 | 244.7 | 191.4 | 53.3 | ||||||||
eV | -77952.980 | 0.030 | -77952.950 | -77960.235 | 0.024 | -77960.211 | 7.255 | 0.007 | 7.261 | 0.000 | 77960.235 |