1. Barcelona Supercomputing Center

Browsing by Subject Electrophilic anions

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Showing results 21 to 40 of 46 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Dec-2023B12I11_1-Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3574.91871522; Eh
thumbnail.jpeg13-Dec-2023B12I11_1-_NPAKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYPDEF2TZVPP-3574.9187152; Eh
thumbnail.jpeg13-Dec-2023B12I11_2-_RKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-3574.96765488; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+000Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4053.11464815; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+035Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4053.09948018; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+159Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4053.05078437; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+353Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4052.96789279; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_+388Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4052.95467848; Eh
thumbnail.jpeg13-Dec-2023B12I11_C2H6S_TS_+035_+159Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization TSRB3LYPDEF2TZVPP-4053.03106197; Eh
thumbnail.jpeg13-Dec-2023B12I11_CH2Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3614.26950728; Eh
thumbnail.jpeg13-Dec-2023B12I11_CH3SKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-4013.15396870; Eh
thumbnail.jpeg13-Dec-2023B12I11_N2_1-Kawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-3684.55047974; Eh
thumbnail.jpeg13-Dec-2023B12I11H_1-_RKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-3575.56565697; Eh
thumbnail.jpeg15-Dec-2023B12I11H_HKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3576.15549677; Eh
thumbnail.jpeg13-Dec-2023B12I11SCN_1-Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4066.17939378; Eh
thumbnail.jpeg13-Dec-2023B12I12_2-Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3872.88582669; Eh
thumbnail.jpeg15-Dec-2023B12I8_1-_RKawa, SebastianGaussian; 16; AS64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2TZVPP-2681.23948885; Eh
thumbnail.jpeg13-Dec-2023B12I8SCN_1-_NPAKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYPDEF2TZVPP-3172.5253426; Eh
thumbnail.jpeg13-Dec-2023B12I8SCN_123S-4CNKawa, SebastianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPDEF2TZVPP-3172.52623298; Eh
thumbnail.jpeg13-Dec-2023B12I8SCN_123S-4NCKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3172.51321310; Eh
Showing results 21 to 40 of 46 < previous   next >