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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 | -5147.0058586 | -5147.3910700 | 0.3852113 | 0.0000000 | 5147.3910700 | ||||||
cm-1 | 183.1 | 163.8 | 19.3 | ||||||||
eV | -140057.152 | 0.023 | -140057.129 | -140067.634 | 0.020 | -140067.614 | 10.482 | 0.002 | 10.485 | 0.000 | 140067.634 |