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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 | -75.2915986 | -75.7297559 | 0.4381573 | 0.0000000 | 75.7297559 | ||||||
cm-1 | 663.9 | 892.4 | -228.5 | ||||||||
eV | -2048.789 | 0.082 | -2048.706 | -2060.711 | 0.111 | -2060.601 | 11.923 | -0.028 | 11.895 | 0.000 | 2060.711 |