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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 | -341.5403141 | -341.8826936 | 0.3423795 | 0.0000000 | 341.8826936 | ||||||
cm-1 | 2874.0 | 2827.4 | 46.6 | ||||||||
eV | -9293.785 | 0.356 | -9293.428 | -9303.101 | 0.351 | -9302.751 | 9.317 | 0.006 | 9.322 | 0.000 | 9303.101 |