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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 | -243.2970455 | -243.6481267 | 0.3510812 | 0.0000000 | 243.6481267 | ||||||
cm-1 | 2876.8 | 3847.3 | -970.4 | ||||||||
eV | -6620.449 | 0.357 | -6620.093 | -6630.003 | 0.477 | -6629.526 | 9.553 | -0.120 | 9.433 | 0.000 | 6630.003 |