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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 | -342.2776067 | -342.6220326 | 0.3444259 | 0.0000000 | 342.6220326 | ||||||
cm-1 | 5396.9 | 5398.0 | -1.1 | ||||||||
eV | -9313.847 | 0.669 | -9313.178 | -9323.220 | 0.669 | -9322.550 | 9.372 | -0.000 | 9.372 | 0.000 | 9323.220 |