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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 | -2534.3521539 | -2534.6210104 | 0.2688565 | 0.0000000 | 2534.6210104 | ||||||
cm-1 | 234.6 | 184.4 | 50.2 | ||||||||
eV | -68963.229 | 0.029 | -68963.200 | -68970.545 | 0.023 | -68970.522 | 7.316 | 0.006 | 7.322 | 0.000 | 68970.545 |