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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 | -299.6873437 | -299.9692533 | 0.2819097 | 0.0000000 | 299.9692533 | ||||||
cm-1 | 394.7 | 335.1 | 59.6 | ||||||||
eV | -8154.907 | 0.049 | -8154.858 | -8162.578 | 0.042 | -8162.537 | 7.671 | 0.007 | 7.679 | 0.000 | 8162.578 |