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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 | -298.0239177 | -298.3134667 | 0.2895490 | 0.0000000 | 298.3134667 | ||||||
cm-1 | 427.5 | 390.5 | 37.0 | ||||||||
eV | -8109.643 | 0.053 | -8109.590 | -8117.522 | 0.048 | -8117.474 | 7.879 | 0.005 | 7.884 | 0.000 | 8117.522 |