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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 | -957.1116163 | -957.4165746 | 0.3049583 | 0.0000000 | 957.4165746 | ||||||
cm-1 | 3736.4 | 3371.7 | 364.7 | ||||||||
eV | -26044.332 | 0.463 | -26043.868 | -26052.630 | 0.418 | -26052.212 | 8.298 | 0.045 | 8.344 | 0.000 | 26052.630 |