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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 | -833.1538495 | -833.5354966 | 0.3816471 | 0.0000000 | 833.5354966 | ||||||
cm-1 | 184.5 | 162.7 | 21.9 | ||||||||
eV | -22671.269 | 0.023 | -22671.246 | -22681.654 | 0.020 | -22681.634 | 10.385 | 0.003 | 10.388 | 0.000 | 22681.654 |