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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 | -5144.7494210 | -5145.1413000 | 0.3918790 | 0.0000000 | 5145.1413000 | ||||||
cm-1 | 213.5 | 181.0 | 32.5 | ||||||||
eV | -139995.751 | 0.026 | -139995.725 | -140006.415 | 0.022 | -140006.392 | 10.664 | 0.004 | 10.668 | 0.000 | 140006.415 |