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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 | -738.1913996 | -738.4640203 | 0.2726207 | 0.0000000 | 738.4640203 | ||||||
cm-1 | 430.5 | 575.6 | -145.1 | ||||||||
eV | -20087.210 | 0.053 | -20087.156 | -20094.628 | 0.071 | -20094.557 | 7.418 | -0.018 | 7.400 | 0.000 | 20094.628 |