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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 | -94.2166804 | -94.5646129 | 0.3479325 | 0.0000000 | 94.5646129 | ||||||
cm-1 | 7750.9 | 8406.2 | -655.3 | ||||||||
eV | -2563.766 | 0.961 | -2562.805 | -2573.234 | 1.042 | -2572.192 | 9.468 | -0.081 | 9.386 | 0.000 | 2573.234 |