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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 | -169.4589985 | -169.8035538 | 0.3445553 | 0.0000000 | 169.8035538 | ||||||
cm-1 | 10305.8 | 10827.8 | -522.0 | ||||||||
eV | -4611.214 | 1.278 | -4609.936 | -4620.590 | 1.342 | -4619.247 | 9.376 | -0.065 | 9.311 | 0.000 | 4620.590 |