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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 | -15.4099898 | -15.8386090 | 0.4286192 | 0.0000000 | 15.8386090 | ||||||
cm-1 | 1721.9 | 2767.8 | -1045.9 | ||||||||
eV | -419.327 | 0.213 | -419.114 | -430.990 | 0.343 | -430.647 | 11.663 | -0.130 | 11.534 | 0.000 | 430.990 |