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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 | -15.4916965 | -15.9164932 | 0.4247966 | 0.0000000 | 15.9164932 | ||||||
cm-1 | 1666.5 | 2797.4 | -1130.9 | ||||||||
eV | -421.551 | 0.207 | -421.344 | -433.110 | 0.347 | -432.763 | 11.559 | -0.140 | 11.419 | 0.000 | 433.110 |