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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 | -637.0799392 | -637.4369243 | 0.3569851 | 0.0000000 | 637.4369243 | ||||||
cm-1 | 307.5 | 308.0 | -0.5 | ||||||||
eV | -17335.827 | 0.038 | -17335.789 | -17345.541 | 0.038 | -17345.503 | 9.714 | -0.000 | 9.714 | 0.000 | 17345.541 |