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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 | -2860.6017166 | -2860.8701023 | 0.2683857 | 0.0000000 | 2860.8701023 | ||||||
cm-1 | 261.8 | 208.5 | 53.3 | ||||||||
eV | -77840.931 | 0.032 | -77840.899 | -77848.235 | 0.026 | -77848.209 | 7.303 | 0.007 | 7.310 | 0.000 | 77848.235 |