1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Dec-202516_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7483616; Eh
thumbnail.jpeg9-Dec-202517_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-2896.8263486; Eh
thumbnail.jpeg9-Dec-20251bFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-424.7795838; Eh
thumbnail.jpeg9-Dec-2025aldFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-231.0618385; Eh
thumbnail.jpeg9-Dec-2025CoII_L_acac_CF3Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-2559.394013; Eh
thumbnail.jpeg9-Dec-202510_anti_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7505762; Eh
thumbnail.jpeg9-Dec-202510_iso_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7573817; Eh
thumbnail.jpeg9-Dec-20252_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-2559.9509017; Eh
thumbnail.jpeg9-Dec-2025TS_8_9_isoFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.3987015; Eh
thumbnail.jpeg9-Dec-2025TS_8_9Funes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.3937508; Eh
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