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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 | -341.5313760 | -341.8743090 | 0.3429331 | 0.0000000 | 341.8743090 | ||||||
cm-1 | 2872.8 | 2827.6 | 45.2 | ||||||||
eV | -9293.541 | 0.356 | -9293.185 | -9302.873 | 0.351 | -9302.522 | 9.332 | 0.006 | 9.337 | 0.000 | 9302.873 |