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 | -114.6780631 | -115.0642339 | 0.3861708 | 0.0000000 | 115.0642339 | ||||||
cm-1 | 7044.7 | 7706.5 | -661.8 | ||||||||
eV | -3120.549 | 0.873 | -3119.675 | -3131.057 | 0.955 | -3130.102 | 10.508 | -0.082 | 10.426 | 0.000 | 3131.057 |