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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 | -298.4376626 | -298.7504260 | 0.3127634 | 0.0000000 | 298.7504260 | ||||||
cm-1 | 376.7 | 342.4 | 34.3 | ||||||||
eV | -8120.902 | 0.047 | -8120.855 | -8129.413 | 0.042 | -8129.370 | 8.511 | 0.004 | 8.515 | 0.000 | 8129.413 |