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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 | -56.8957356 | -57.0709418 | 0.1752062 | 0.0000000 | 57.0709418 | ||||||
cm-1 | 10528.4 | 8947.6 | 1580.8 | ||||||||
eV | -1548.212 | 1.305 | -1546.906 | -1552.979 | 1.109 | -1551.870 | 4.768 | 0.196 | 4.964 | 0.000 | 1552.979 |