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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 | -15.4023167 | -15.8271478 | 0.4248311 | 0.0000000 | 15.8271478 | ||||||
cm-1 | 1536.9 | 2783.7 | -1246.8 | ||||||||
eV | -419.118 | 0.191 | -418.928 | -430.679 | 0.345 | -430.333 | 11.560 | -0.155 | 11.406 | 0.000 | 430.679 |