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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 | -623.3204208 | -623.7788954 | 0.4584746 | 0.0000000 | 623.7788954 | ||||||
cm-1 | 1783.2 | 2449.6 | -666.5 | ||||||||
eV | -16961.411 | 0.221 | -16961.190 | -16973.887 | 0.304 | -16973.583 | 12.476 | -0.083 | 12.393 | 0.000 | 16973.887 |