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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 | -170.4084047 | -170.7977011 | 0.3892964 | 0.0000000 | 170.7977011 | ||||||
cm-1 | 10366.1 | 10733.2 | -367.1 | ||||||||
eV | -4637.049 | 1.285 | -4635.763 | -4647.642 | 1.331 | -4646.311 | 10.593 | -0.046 | 10.548 | 0.000 | 4647.642 |