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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 | -91.8074315 | -92.3125910 | 0.5051595 | 0.0000000 | 92.3125910 | ||||||
cm-1 | 1021.3 | 1072.2 | -50.9 | ||||||||
eV | -2498.207 | 0.127 | -2498.081 | -2511.953 | 0.133 | -2511.820 | 13.746 | -0.006 | 13.740 | 0.000 | 2511.953 |