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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 | -5139.6309320 | -5140.0153131 | 0.3843812 | 0.0000000 | 5140.0153131 | ||||||
cm-1 | 171.9 | 158.3 | 13.6 | ||||||||
eV | -139856.470 | 0.021 | -139856.449 | -139866.930 | 0.020 | -139866.910 | 10.460 | 0.002 | 10.461 | 0.000 | 139866.930 |