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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 | -75.3705933 | -75.7802920 | 0.4096988 | 0.0000000 | 75.7802920 | ||||||
cm-1 | 598.4 | 908.1 | -309.7 | ||||||||
eV | -2050.938 | 0.074 | -2050.864 | -2062.087 | 0.113 | -2061.974 | 11.148 | -0.038 | 11.110 | 0.000 | 2062.087 |