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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 | -129.9945365 | -130.3580542 | 0.3635177 | 0.0000000 | 130.3580542 | ||||||
cm-1 | 3031.8 | 3050.9 | -19.1 | ||||||||
eV | -3537.331 | 0.376 | -3536.955 | -3547.223 | 0.378 | -3546.845 | 9.892 | -0.002 | 9.889 | 0.000 | 3547.223 |