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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 | -94.1687838 | -94.5287532 | 0.3599694 | 0.0000000 | 94.5287532 | ||||||
cm-1 | 7676.4 | 8436.7 | -760.3 | ||||||||
eV | -2562.463 | 0.952 | -2561.511 | -2572.258 | 1.046 | -2571.212 | 9.795 | -0.094 | 9.701 | 0.000 | 2572.258 |