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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 | -114.2867840 | -114.6221411 | 0.3353570 | 0.0000000 | 114.6221411 | ||||||
cm-1 | 701.5 | 605.8 | 95.6 | ||||||||
eV | -3109.902 | 0.087 | -3109.815 | -3119.027 | 0.075 | -3118.952 | 9.126 | 0.012 | 9.137 | 0.000 | 3119.027 |