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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 | -61.8983196 | -62.1645545 | 0.2662349 | 0.0000000 | 62.1645545 | ||||||
cm-1 | 127.6 | 324.1 | -196.6 | ||||||||
eV | -1684.339 | 0.016 | -1684.323 | -1691.584 | 0.040 | -1691.543 | 7.245 | -0.024 | 7.220 | 0.000 | 1691.584 |