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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 | -896.6657505 | -897.0483863 | 0.3826358 | 0.0000000 | 897.0483863 | ||||||
cm-1 | 3624.2 | 3029.8 | 594.4 | ||||||||
eV | -24399.516 | 0.449 | -24399.067 | -24409.928 | 0.376 | -24409.552 | 10.412 | 0.074 | 10.486 | 0.000 | 24409.928 |