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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 | -5145.1505477 | -5145.5359832 | 0.3854355 | 0.0000000 | 5145.5359832 | ||||||
cm-1 | 183.1 | 163.8 | 19.3 | ||||||||
eV | -140006.667 | 0.023 | -140006.644 | -140017.155 | 0.020 | -140017.134 | 10.488 | 0.002 | 10.491 | 0.000 | 140017.155 |