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Showing results 1 to 20 of 96  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required25-Sep-202510_anti_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7505762; Eh
Login required25-Sep-202510_iso_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7573817; Eh
Login required25-Sep-202510_syn_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7512247; Eh
Login required25-Sep-202511_iso_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7262939; Eh
Login required25-Sep-202511_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7294543; Eh
Login required25-Sep-202512_iso_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7476948; Eh
Login required25-Sep-202512_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7005936; Eh
Login required25-Sep-202513_iso_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7381804; Eh
Login required25-Sep-202513_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7363985; Eh
Login required25-Sep-202514_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3127.9145131; Eh
Login required25-Sep-202515_iso_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.6919172; Eh
Login required25-Sep-202515_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.6871115; Eh
Login required25-Sep-202516_iso_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7478127; Eh
Login required25-Sep-202516_SFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-3552.7483616; Eh
Login required25-Sep-20251bFunes, IgnacioGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRwB97XD; RM06L; RM06; RPBE1PBEDEF2SVP DEF2TZVPP-424.7795838; Eh
Login required2-Sep-2025/1st_Condensation 1aFunes, IgnacioGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM06; UM062X; UPBE1PBE6-31+G(D,P) 6-311++G(3D,2P)-1004.5055575; Eh
Login required2-Sep-2025/1st_Condensation 1oFunes, IgnacioGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM06; UM062X; UPBE1PBE6-31+G(D,P) 6-311++G(3D,2P)-1004.5109152; Eh
Login required2-Sep-2025/1st_Condensation 2TS_HAT-1aFunes, IgnacioGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUM06; UM062X; UPBE1PBE6-31+G(D,P) 6-311++G(3D,2P)-1428.5591499; Eh
Login required2-Sep-2025/1st_Condensation 2TS_HAT-1oFunes, IgnacioGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUM06; UM062X; UPBE1PBE6-31+G(D,P) 6-311++G(3D,2P)-1333.9753947; Eh
Login required2-Sep-2025/1st_Condensation 2TS_RA-1aFunes, IgnacioGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUM06; UM062X; UPBE1PBE6-31+G(D,P) 6-311++G(3D,2P)-1428.5622567; Eh
Showing results 1 to 20 of 96  next >