1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Dec-2025DIPEAFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-370.7430694; Eh
thumbnail.jpeg9-Dec-2025aldFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-231.0618385; Eh
thumbnail.jpeg9-Dec-20251bFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-424.7795838; Eh
thumbnail.jpeg9-Dec-2025TS_4_5_antiFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.4156109; Eh
thumbnail.jpeg9-Dec-20255_anti_DFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.4702074; Eh
thumbnail.jpeg9-Dec-20255_syn_DFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.4733925; Eh
thumbnail.jpeg9-Dec-20255_iso_DFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.4742523; Eh
thumbnail.jpeg9-Dec-2025TS_4_5_isoFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.4108288; Eh
thumbnail.jpeg9-Dec-2025TS_4_5_synFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUwB97XD; UM06L; UM06; UPBE1PBEDEF2SVP DEF2TZVPP-656.4181561; Eh
thumbnail.jpeg9-Dec-20256_anti_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-657.1162724; Eh
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