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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 | -958.8602527 | -959.1618850 | 0.3016322 | 0.0000000 | 959.1618850 | ||||||
cm-1 | 3752.8 | 3345.9 | 406.9 | ||||||||
eV | -26091.914 | 0.465 | -26091.449 | -26100.122 | 0.415 | -26099.707 | 8.208 | 0.050 | 8.258 | 0.000 | 26100.122 |