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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 | -131.0651070 | -131.3831945 | 0.3180875 | 0.0000000 | 131.3831945 | ||||||
cm-1 | 8261.2 | 8444.3 | -183.1 | ||||||||
eV | -3566.463 | 1.024 | -3565.439 | -3575.119 | 1.047 | -3574.072 | 8.656 | -0.023 | 8.633 | 0.000 | 3575.119 |