1. Barcelona Supercomputing Center

Browsing by Author Jindani, Sana

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Showing results 1 to 20 of 31  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Jan-2024structure-1-Aplus-chloroformJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.707414035; Eh
Login required26-Jan-2024structure-1-Bplus-chloroformJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.692517475; Eh
Login required26-Jan-2024structure-1-chloroformJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.252682849; Eh
Login required26-Jan-2024structure-1-DD-tolueneJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.253940509; Eh
Login required26-Jan-2024structure-1-DD-toluene-cope-productJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.235842920; Eh
Login required26-Jan-2024structure-1-TS-cope-tolueneJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-781.202953032; Eh
Login required26-Jan-2024structure-1-TS-DD-tolueneJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-781.193197098; Eh
Login required26-Jan-2024structure-1-TS-UD-tolueneJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-781.189482181; Eh
Login required26-Jan-2024structure-1-UD-tolueneJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.253370410; Eh
Login required26-Jan-2024structure-1-UD-toluene-cope-productJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.237134898; Eh
Login required26-Jan-2024structure-10-TS-IJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-781.229199372; Eh
Login required26-Jan-2024structure-10-TS-IIJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-781.224228886; Eh
Login required26-Jan-2024structure-10A-chloroformJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.253453489; Eh
Login required26-Jan-2024structure-10B-chloroformJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.252980872; Eh
Login required26-Jan-2024structure-10B-tolueneJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.250377771; Eh
Login required26-Jan-2024structure-10dashJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.242160354; Eh
Login required26-Jan-2024structure-11Jindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-856.450451798; Eh
Login required26-Jan-2024structure-11-TSJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-856.406184714; Eh
Login required26-Jan-2024structure-2Jindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.250082203; Eh
Login required26-Jan-2024structure-2-AplusJindani, SanaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-781.710466228; Eh
Showing results 1 to 20 of 31  next >