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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 | -2384.8694222 | -2385.2361552 | 0.3667330 | 0.0000000 | 2385.2361552 | ||||||
cm-1 | 194.8 | 173.1 | 21.8 | ||||||||
eV | -64895.597 | 0.024 | -64895.573 | -64905.577 | 0.021 | -64905.555 | 9.979 | 0.003 | 9.982 | 0.000 | 64905.577 |