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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 | -94.1475948 | -94.5027592 | 0.3551644 | 0.0000000 | 94.5027592 | ||||||
cm-1 | 7636.1 | 8396.6 | -760.5 | ||||||||
eV | -2561.886 | 0.947 | -2560.940 | -2571.551 | 1.041 | -2570.510 | 9.665 | -0.094 | 9.570 | 0.000 | 2571.551 |