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Browsing by Subject Tripodal ligands

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Sep-2025	1_with_vacancy	Bandeira, Nuno	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-3872.67903567; Eh
26-Sep-2025	1_with_vacancy_+2e-	Bandeira, Nuno	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-3872.88030638; Eh
26-Sep-2025	1_with_vacancy_+_1e-	Bandeira, Nuno	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-3872.82755323; Eh
26-Sep-2025	/BIH/0e- BIH	Bandeira, Nuno	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-689.53956096799789; Eh
26-Sep-2025	/BIH/1e- BI	Bandeira, Nuno	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-688.91773017287005; Eh
26-Sep-2025	/BIH/1e- BI+	Bandeira, Nuno	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-688.74255152645094; Eh
26-Sep-2025	/BIH/1e- BIH+	Bandeira, Nuno	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-689.36539451065141; Eh
26-Sep-2025	/_Ir(ppy)2(dtb-bpy)_+/0e- Ground_state	Bandeira, Nuno	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	x2c-SV(P)all; x2c/J; CPCM(acetonitrile); x2c-TZVPall	-19596.30441929004155; Eh
26-Sep-2025	/_Ir(ppy)2(dtb-bpy)_+/0e- Ir(ppy)2(dtb-bpy)_+1H+	Bandeira, Nuno	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	x2c-SV(P)all; x2c/J; CPCM(acetonitrile); x2c-TZVPall	-19597.03088083895636; Eh
26-Sep-2025	/_Ir(ppy)2(dtb-bpy)_+/0e- triplet_state	Bandeira, Nuno	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	x2c-SV(P)all; x2c/J; CPCM(acetonitrile); x2c-TZVPall	-19596.21153441006027; Eh
26-Sep-2025	/_Ir(ppy)2(dtb-bpy)_+/1e- Ir(ppy)2(dtb-bpy)+_+1e-	Bandeira, Nuno	Orca; 6.1.x; STABLE	Geometry optimization Minimum	DFT	x2c-SV(P)all; x2c/J; CPCM(acetonitrile); x2c-TZVPall	-19596.40354413244495; Eh
26-Sep-2025	/_Ir(ppy)2(dtb-bpy)_+/1e- Ir(ppy)2(dtb-bpy)_+1e-+1H+	Bandeira, Nuno	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	x2c-SV(P)all; x2c/J; CPCM(acetonitrile); x2c-TZVPall	-19597.23307627491886; Eh
26-Sep-2025	/L=Cl Cl-	Bandeira, Nuno	Orca; 5.0.4; RELEASE	Single point Minimum	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile)	-461.46795119; Eh
26-Sep-2025	/L=Cl/0e- 1-Cl	Bandeira, Nuno	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4334.24062118; Eh
26-Sep-2025	/L=Cl/0e- 1-Cl+NCMe	Bandeira, Nuno	Orca; 5.0; STABLE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.79551675; Eh
26-Sep-2025	/L=Cl/0e- 1-NCMe+Cl-	Bandeira, Nuno	Orca; 5.0; STABLE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.76716424; Eh
26-Sep-2025	/L=Cl/1e- 1-Cl	Bandeira, Nuno	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4334.34566254; Eh
26-Sep-2025	/L=Cl/1e- 1-Cl+NCMe	Bandeira, Nuno	Orca; 6.1.x; STABLE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.89254868127591; Eh
26-Sep-2025	/L=Cl/1e- 1-NCMe+Cl-	Bandeira, Nuno	Orca; 6.1.x; STABLE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4466.88688474991977; Eh
26-Sep-2025	/L=Cl/2e- 1-Cl	Bandeira, Nuno	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP	-4334.38680599; Eh

Showing results 1 to 20 of 41 next >