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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 | -342.1226917 | -342.4810214 | 0.3583297 | 0.0000000 | 342.4810214 | ||||||
cm-1 | 2843.7 | 2811.8 | 31.9 | ||||||||
eV | -9309.632 | 0.353 | -9309.279 | -9319.383 | 0.349 | -9319.034 | 9.751 | 0.004 | 9.755 | 0.000 | 9319.383 |