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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 | -953.0566254 | -953.3531119 | 0.2964865 | 0.0000000 | 953.3531119 | ||||||
cm-1 | 3716.5 | 3299.0 | 417.5 | ||||||||
eV | -25933.990 | 0.461 | -25933.529 | -25942.057 | 0.409 | -25941.648 | 8.068 | 0.052 | 8.120 | 0.000 | 25942.057 |