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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 | -62.1962598 | -62.5916212 | 0.3953614 | 0.0000000 | 62.5916212 | ||||||
cm-1 | 572.0 | 578.2 | -6.2 | ||||||||
eV | -1692.446 | 0.071 | -1692.375 | -1703.205 | 0.072 | -1703.133 | 10.758 | -0.001 | 10.758 | 0.000 | 1703.205 |