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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 | -49.0600802 | -49.3927172 | 0.3326370 | 0.0000000 | 49.3927172 | ||||||
cm-1 | 197.8 | 487.0 | -289.2 | ||||||||
eV | -1334.993 | 0.025 | -1334.968 | -1344.044 | 0.060 | -1343.984 | 9.052 | -0.036 | 9.016 | 0.000 | 1344.044 |