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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 | -77.7834015 | -78.1610480 | 0.3776466 | 0.0000000 | 78.1610480 | ||||||
cm-1 | 10360.7 | 10902.7 | -542.0 | ||||||||
eV | -2116.594 | 1.285 | -2115.309 | -2126.870 | 1.352 | -2125.519 | 10.276 | -0.067 | 10.209 | 0.000 | 2126.870 |