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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 | -0.5944988 | -1.1651574 | 0.5706585 | 0.0000000 | 1.1651574 | ||||||
cm-1 | 1139.6 | 2120.1 | -980.5 | ||||||||
eV | -16.177 | 0.141 | -16.036 | -31.706 | 0.263 | -31.443 | 15.528 | -0.122 | 15.407 | 0.000 | 31.706 |