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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 | -299.0657231 | -299.3448272 | 0.2791042 | 0.0000000 | 299.3448272 | ||||||
cm-1 | 399.0 | 353.7 | 45.3 | ||||||||
eV | -8137.992 | 0.049 | -8137.943 | -8145.587 | 0.044 | -8145.543 | 7.595 | 0.006 | 7.600 | 0.000 | 8145.587 |