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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 | -341.6123562 | -341.9581780 | 0.3458218 | 0.0000000 | 341.9581780 | ||||||
cm-1 | 2892.7 | 2830.4 | 62.4 | ||||||||
eV | -9295.745 | 0.359 | -9295.386 | -9305.155 | 0.351 | -9304.804 | 9.410 | 0.008 | 9.418 | 0.000 | 9305.155 |