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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 | -323.2210961 | -323.7786594 | 0.5575632 | 0.0000000 | 323.7786594 | ||||||
cm-1 | 2125.3 | 2595.3 | -470.0 | ||||||||
eV | -8795.293 | 0.263 | -8795.030 | -8810.465 | 0.322 | -8810.144 | 15.172 | -0.058 | 15.114 | 0.000 | 8810.465 |