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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 | -312.3631136 | -312.8378555 | 0.4747420 | 0.0000000 | 312.8378555 | ||||||
cm-1 | 2971.8 | 3005.3 | -33.5 | ||||||||
eV | -8499.833 | 0.368 | -8499.464 | -8512.751 | 0.373 | -8512.378 | 12.918 | -0.004 | 12.914 | 0.000 | 8512.751 |