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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 | -116.9804449 | -117.2687681 | 0.2883232 | 0.0000000 | 117.2687681 | ||||||
cm-1 | 14485.1 | 13958.5 | 526.7 | ||||||||
eV | -3183.200 | 1.796 | -3181.404 | -3191.045 | 1.731 | -3189.315 | 7.846 | 0.065 | 7.911 | 0.000 | 3191.045 |