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K-Ade-N1_CCSD.log (404.17 kB)
.WFX
K-Ade-N1_CCSD.wfx (3.08 MB)
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K-Ade-N3N9_CCSD.log (273.01 kB)
.WFX
K-Ade-N3N9_CCSD.wfx (3.08 MB)
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K-Ade-N7_CCSD.log (546.62 kB)
.WFX
K-Ade-N7_CCSD.wfx (3.08 MB)
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K-Ade-N10_CCSD.log (419 kB)
.WFX
K-Ade-N10_CCSD.wfx (3.08 MB)
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ref-state_K-Ade-separated-60A-CCSD.log (209.63 kB)
.WFX
ref-state_K-Ade-separated-60A-CCSD.wfx (3.08 MB)
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Na-Ade-N3_CCSD.log (429.63 kB)
.WFX
Na-Ade-N3_CCSD.wfx (2.79 MB)
TEXT
Na-Ade-N3N9_CCSD.log (64.08 kB)
.WFX
Na-Ade-N3N9_CCSD.wfx (2.79 MB)
TEXT
Na-Ade-N7_CCSD.log (317.65 kB)
.WFX
Na-Ade-N7_CCSD.wfx (2.79 MB)
TEXT
Na-Ade-N9_CCSD.log (427.91 kB)
.WFX
Na-Ade-N9_CCSD.wfx (2.79 MB)
TEXT
Na-Ade-N10-CCSD.log (576.01 kB)
.WFX
Na-Ade-N10-CCSD.wfx (2.79 MB)
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Theoretical studies on the ion-pair formation and alkylation of the adeninate anion
dataset
posted on 2022-02-23, 13:40 authored by Dominique BuyensDominique Buyens, Lynne PilcherLynne Pilcher, Ignacy Cukrowski, Emil RodunerThe log and wave function files for the theoretical study of sodium and potassium metal ion coordination to the adeninate anion at DFT and CCSD level of theory; the log files of the DFT study of sodium and potassium complexed adeninate complexes with four explicit DMSO solvent molecules; and the log files for the reagents, transition states and products for the reaction path modelling of the SN2 reaction between the adeninate or sodium-complexed adeninate with benzyl chloride.
The log files are opened using Gaussian software and the wave function files (wfx) are processed using AIMAll software (Version 19.10.12)
