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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 | -23.1051856 | -23.4516191 | 0.3464335 | 0.0000000 | 23.4516191 | ||||||
cm-1 | 10167.6 | 10885.6 | -717.9 | ||||||||
eV | -628.724 | 1.261 | -627.463 | -638.151 | 1.350 | -636.801 | 9.427 | -0.089 | 9.338 | 0.000 | 638.151 |