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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 | -55.4576846 | -55.8608017 | 0.4031171 | 0.0000000 | 55.8608017 | ||||||
cm-1 | 3751.7 | 4203.0 | -451.3 | ||||||||
eV | -1509.080 | 0.465 | -1508.615 | -1520.050 | 0.521 | -1519.529 | 10.969 | -0.056 | 10.913 | 0.000 | 1520.050 |