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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 | -342.1508698 | -342.4679886 | 0.3171189 | 0.0000000 | 342.4679886 | ||||||
cm-1 | 5089.0 | 5114.0 | -25.0 | ||||||||
eV | -9310.399 | 0.631 | -9309.768 | -9319.028 | 0.634 | -9318.394 | 8.629 | -0.003 | 8.626 | 0.000 | 9319.028 |