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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 | -131.0326257 | -131.4675033 | 0.4348776 | 0.0000000 | 131.4675033 | ||||||
cm-1 | 8906.7 | 9644.9 | -738.3 | ||||||||
eV | -3565.579 | 1.104 | -3564.475 | -3577.413 | 1.196 | -3576.217 | 11.834 | -0.092 | 11.742 | 0.000 | 3577.413 |