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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 | -299.0535273 | -299.3373523 | 0.2838249 | 0.0000000 | 299.3373523 | ||||||
cm-1 | 385.5 | 340.2 | 45.3 | ||||||||
eV | -8137.660 | 0.048 | -8137.613 | -8145.384 | 0.042 | -8145.341 | 7.723 | 0.006 | 7.729 | 0.000 | 8145.384 |