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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 | -75.5012714 | -75.8949087 | 0.3936373 | 0.0000000 | 75.8949087 | ||||||
cm-1 | 643.8 | 898.8 | -255.1 | ||||||||
eV | -2054.494 | 0.080 | -2054.414 | -2065.205 | 0.111 | -2065.094 | 10.711 | -0.032 | 10.680 | 0.000 | 2065.205 |