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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 | -261.6409734 | -261.9848212 | 0.3438478 | 0.0000000 | 261.9848212 | ||||||
cm-1 | 75.5 | 279.4 | -203.9 | ||||||||
eV | -7119.613 | 0.009 | -7119.604 | -7128.970 | 0.035 | -7128.935 | 9.357 | -0.025 | 9.331 | 0.000 | 7128.970 |