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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 | -184.1720257 | -184.6450580 | 0.4730322 | 0.0000000 | 184.6450580 | ||||||
cm-1 | 1946.8 | 2398.8 | -452.0 | ||||||||
eV | -5011.576 | 0.241 | -5011.334 | -5024.448 | 0.297 | -5024.150 | 12.872 | -0.056 | 12.816 | 0.000 | 5024.448 |