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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 | -129.8243831 | -130.1879931 | 0.3636100 | 0.0000000 | 130.1879931 | ||||||
cm-1 | 3733.9 | 3029.4 | 704.5 | ||||||||
eV | -3532.701 | 0.463 | -3532.238 | -3542.595 | 0.376 | -3542.220 | 9.894 | 0.087 | 9.982 | 0.000 | 3542.595 |