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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 | -189.1482972 | -189.5016474 | 0.3533502 | 0.0000000 | 189.5016474 | ||||||
cm-1 | 6610.4 | 6621.7 | -11.3 | ||||||||
eV | -5146.987 | 0.820 | -5146.167 | -5156.602 | 0.821 | -5155.781 | 9.615 | -0.001 | 9.614 | 0.000 | 5156.602 |