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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 | -113.8397627 | -114.2232727 | 0.3835099 | 0.0000000 | 114.2232727 | ||||||
cm-1 | 5139.9 | 5631.8 | -491.9 | ||||||||
eV | -3097.737 | 0.637 | -3097.100 | -3108.173 | 0.698 | -3107.475 | 10.436 | -0.061 | 10.375 | 0.000 | 3108.173 |