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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 | -77.5538074 | -77.8676850 | 0.3138776 | 0.0000000 | 77.8676850 | ||||||
cm-1 | 7560.8 | 8093.0 | -532.2 | ||||||||
eV | -2110.346 | 0.937 | -2109.409 | -2118.887 | 1.003 | -2117.884 | 8.541 | -0.066 | 8.475 | 0.000 | 2118.887 |