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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 | -98.9818922 | -99.4743488 | 0.4924566 | 0.0000000 | 99.4743488 | ||||||
cm-1 | 933.3 | 877.8 | 55.4 | ||||||||
eV | -2693.434 | 0.116 | -2693.319 | -2706.835 | 0.109 | -2706.726 | 13.400 | 0.007 | 13.407 | 0.000 | 2706.835 |