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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required6-Sep-2024/B3LYP/W W11O40-0HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W11O40-1HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W11O40-2HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W12O40-0HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W12O40-1HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W12O40-2HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W12O42-0HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W12O42-1HBuils, JordiADF; 2019Single pointB3LYPTZP-
Login required6-Sep-2024/B3LYP/W W12O42-2HBuils, JordiADF; 2019Single pointB3LYPTZP-
thumbnail.jpeg4-Sep-2023b3lyp_NBO_H4GarcĂ­a-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) SDD GENECP-1140.0974033; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1740.99750973; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-615.810870096; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1509.30203560; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1588.61959699; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2904.39024100; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 7Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2752.01733165; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations alkyneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-308.494717503; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations AllylacetateFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-345.910038240; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.80421985; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c10Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1471.84615333; Eh