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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 | -115.6795112 | -115.9973402 | 0.3178290 | 0.0000000 | 115.9973402 | ||||||
cm-1 | 9007.3 | 8656.7 | 350.6 | ||||||||
eV | -3147.800 | 1.117 | -3146.683 | -3156.448 | 1.073 | -3155.375 | 8.649 | 0.043 | 8.692 | 0.000 | 3156.448 |