1. Barcelona Supercomputing Center

Browsing by Subject Au(III) complexes

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Showing results 1 to 20 of 42  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Jul-2024/Opt ag_mcz2_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--523.307994; eV
thumbnail.jpeg22-Jul-2024/Opt ag_mcz2_opt-freq_dmsoZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--525.177263; eV
thumbnail.jpeg22-Jul-2024/Opt ag_mcz2_opt-freq_etohZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--525.151843; eV
thumbnail.jpeg22-Jul-2024/Opt ag_mcz_dmso_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--314.918541; eV
thumbnail.jpeg22-Jul-2024/Opt ag_mcz_etoh_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--310.929383; eV
thumbnail.jpeg22-Jul-2024/Opt ag_no3_mcz2_freq_etohZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWNTZP-557.589354; eV
thumbnail.jpeg22-Jul-2024/Opt ag_no3_mcz2_opt-freq_dmsoZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--557.604543; eV
thumbnail.jpeg22-Jul-2024/Opt au_cl3_dmf_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--83.691885; eV
thumbnail.jpeg22-Jul-2024/Opt au_cl3_etoh_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--60.731610; eV
thumbnail.jpeg22-Jul-2024/Opt au_cl3_mcz_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--274.668334; eV
thumbnail.jpeg22-Jul-2024/Opt au_cl3_mcz_opt-freq_dmfZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--275.308077; eV
thumbnail.jpeg22-Jul-2024/Opt au_cl3_mcz_opt-freq_etohZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--275.307102; eV
thumbnail.jpeg22-Jul-2024/Opt dmf_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--72.177584; eV
thumbnail.jpeg22-Jul-2024/Opt dmso_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--53.103032; eV
thumbnail.jpeg22-Jul-2024/Opt etoh_opt-freqZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--49.358187; eV
thumbnail.jpeg22-Jul-2024/Opt mcz_opt-freq-dmfZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--262.861600; eV
thumbnail.jpeg22-Jul-2024/Opt mcz_opt-freq_dmsoZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--262.867882; eV
thumbnail.jpeg22-Jul-2024/Opt mcz_opt-freq_etohZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--262.864122; eV
thumbnail.jpeg22-Jul-2024/Opt no3_opt-freq_dmsoZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--31.981762; eV
thumbnail.jpeg22-Jul-2024/Opt no3_opt-freq_etohZlatar, MatijaAMS; 2024.101; r121099FrequenciesVWN--31.927906; eV
Showing results 1 to 20 of 42  next >