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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 | -242.7893352 | -243.0368927 | 0.2475575 | 0.0000000 | 243.0368927 | ||||||
cm-1 | 2508.7 | 2116.2 | 392.5 | ||||||||
eV | -6606.634 | 0.311 | -6606.323 | -6613.370 | 0.262 | -6613.108 | 6.736 | 0.049 | 6.785 | 0.000 | 6613.370 |