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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 | -114.9669727 | -115.2653143 | 0.2983417 | 0.0000000 | 115.2653143 | ||||||
cm-1 | 9034.5 | 8413.8 | 620.7 | ||||||||
eV | -3128.410 | 1.120 | -3127.290 | -3136.529 | 1.043 | -3135.486 | 8.118 | 0.077 | 8.195 | 0.000 | 3136.529 |