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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 | -94.2242273 | -94.5857962 | 0.3615689 | 0.0000000 | 94.5857962 | ||||||
cm-1 | 7641.2 | 8433.9 | -792.7 | ||||||||
eV | -2563.972 | 0.947 | -2563.024 | -2573.810 | 1.046 | -2572.765 | 9.839 | -0.098 | 9.741 | 0.000 | 2573.810 |