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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 | -204.3091290 | -204.6488046 | 0.3396755 | 0.0000000 | 204.6488046 | ||||||
cm-1 | 2457.2 | 1801.7 | 655.5 | ||||||||
eV | -5559.534 | 0.305 | -5559.229 | -5568.777 | 0.223 | -5568.554 | 9.243 | 0.081 | 9.324 | 0.000 | 5568.777 |