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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 | -701.2098894 | -701.5113986 | 0.3015092 | 0.0000000 | 701.5113986 | ||||||
cm-1 | 284.3 | 213.1 | 71.2 | ||||||||
eV | -19080.891 | 0.035 | -19080.856 | -19089.096 | 0.026 | -19089.070 | 8.204 | 0.009 | 8.213 | 0.000 | 19089.096 |