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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 | -170.2432480 | -170.6244591 | 0.3812111 | 0.0000000 | 170.6244591 | ||||||
cm-1 | 10298.3 | 10714.2 | -415.9 | ||||||||
eV | -4632.554 | 1.277 | -4631.278 | -4642.928 | 1.328 | -4641.599 | 10.373 | -0.052 | 10.322 | 0.000 | 4642.928 |