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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 | -62.2291200 | -62.6369879 | 0.4078679 | 0.0000000 | 62.6369879 | ||||||
cm-1 | 511.1 | 578.8 | -67.6 | ||||||||
eV | -1693.340 | 0.063 | -1693.277 | -1704.439 | 0.072 | -1704.367 | 11.099 | -0.008 | 11.090 | 0.000 | 1704.439 |