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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 | -341.6165104 | -341.9668664 | 0.3503560 | 0.0000000 | 341.9668664 | ||||||
cm-1 | 2969.3 | 2925.3 | 44.0 | ||||||||
eV | -9295.858 | 0.368 | -9295.490 | -9305.392 | 0.363 | -9305.029 | 9.534 | 0.005 | 9.539 | 0.000 | 9305.392 |