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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 | -78.6268543 | -78.9165936 | 0.2897393 | 0.0000000 | 78.9165936 | ||||||
cm-1 | 13088.3 | 12759.3 | 328.9 | ||||||||
eV | -2139.546 | 1.623 | -2137.923 | -2147.430 | 1.582 | -2145.848 | 7.884 | 0.041 | 7.925 | 0.000 | 2147.430 |