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Browsing by Author Cirera, Jordi

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Apr-2026	Cr_Tpb_3,5-Me_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-2920.78969986297216; Eh
1-Apr-2026	Cr_Tpb_3,5-Me_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-2920.78946129895394; Eh
1-Apr-2026	Cr_Tpb_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-2449.09627137404550; Eh
1-Apr-2026	Cr_Tpb_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-2449.15706841758310; Eh
1-Apr-2026	Cr_Tpm_3,5-Br_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-33357.19746355839015; Eh
1-Apr-2026	Cr_Tpm_3,5-Br_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-33357.19773682901723; Eh
1-Apr-2026	Cr_Tpm_3,5-CF3_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-6519.54162068058213; Eh
1-Apr-2026	Cr_Tpm_3,5-CF3_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-6519.53693050317816; Eh
1-Apr-2026	Cr_Tpm_3,5-Cl_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-7981.75472527575948; Eh
1-Apr-2026	Cr_Tpm_3,5-Cl_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-7981.75428847215517; Eh
1-Apr-2026	Cr_Tpm_3,5-F_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3664.87937969653740; Eh
1-Apr-2026	Cr_Tpm_3,5-F_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3664.87534693160887; Eh
1-Apr-2026	Cr_Tpm_3,5-I_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-6040.54482150652984; Eh
1-Apr-2026	Cr_Tpm_3,5-I_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-6040.54322171537206; Eh
1-Apr-2026	Cr_Tpm_3,5-Me_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-2943.91116896131643; Eh
1-Apr-2026	Cr_Tpm_3,5-Me_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-2940.40929951524413; Eh
1-Apr-2026	Cr_Tpm_3,5-NH2_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3139.18153718719350; Eh
1-Apr-2026	Cr_Tpm_3,5-NH2_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-3137.42131542989046; Eh
1-Apr-2026	Cr_Tpm_3-CF3_hs	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-4492.38005932024680; Eh
1-Apr-2026	Cr_Tpm_3-CF3_ls	Garcia Duran, Arnau; Cirera, Jordi	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	DEF2-TZVP	-4490.43705336495441; Eh

Showing results 1 to 20 of 68 next >