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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 | -364.1301324 | -364.5444928 | 0.4143604 | 0.0000000 | 364.5444928 | ||||||
cm-1 | 567.6 | 591.1 | -23.5 | ||||||||
eV | -9908.485 | 0.070 | -9908.414 | -9919.760 | 0.073 | -9919.687 | 11.275 | -0.003 | 11.272 | 0.000 | 9919.760 |