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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 | -94.1766100 | -94.5324461 | 0.3558361 | 0.0000000 | 94.5324461 | ||||||
cm-1 | 7636.4 | 8401.2 | -764.9 | ||||||||
eV | -2562.676 | 0.947 | -2561.729 | -2572.359 | 1.042 | -2571.317 | 9.683 | -0.095 | 9.588 | 0.000 | 2572.359 |