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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 | -952.6133427 | -952.9316104 | 0.3182677 | 0.0000000 | 952.9316104 | ||||||
cm-1 | 3508.8 | 3182.8 | 326.0 | ||||||||
eV | -25921.927 | 0.435 | -25921.492 | -25930.588 | 0.395 | -25930.193 | 8.661 | 0.040 | 8.701 | 0.000 | 25930.588 |