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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 | -341.5090100 | -341.8590078 | 0.3499978 | 0.0000000 | 341.8590078 | ||||||
cm-1 | 2749.2 | 2713.6 | 35.6 | ||||||||
eV | -9292.933 | 0.341 | -9292.592 | -9302.457 | 0.336 | -9302.120 | 9.524 | 0.004 | 9.528 | 0.000 | 9302.457 |