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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 | -130.1573622 | -130.5307774 | 0.3734152 | 0.0000000 | 130.5307774 | ||||||
cm-1 | 2856.9 | 2930.0 | -73.1 | ||||||||
eV | -3541.762 | 0.354 | -3541.408 | -3551.923 | 0.363 | -3551.560 | 10.161 | -0.009 | 10.152 | 0.000 | 3551.923 |