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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ru/10m11 N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	31-Jan-2022	/MECP_Cluster_(O)/MECP_Co-O LS_Co-O_MECP_Cluster_(O)_	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3651.81740205; Eh
	31-Jan-2022	/MECP_Cluster_(O)/MECP_Co-O LS_Co-O_MECP_Cluster_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3651.81740205; Eh
	21-Jun-2023	Int1b	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.01031849; Eh
	21-Jun-2023	TS1a-2a	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-2351.00945822; Eh
	21-Jun-2023	Int2b	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2351.03352472; Eh
	30-Oct-2023	/Single_Point II_c15_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5751528; Eh
	30-Oct-2023	/Single_Point II_c14_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5753672; Eh
	16-Feb-2023	/M_S_din6_as_c2_35/Ir_S_din6_as_c2_35 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.13046992; eV
	16-Feb-2023	/M_S_din6_as_c2_35/Ir_S_din6_as_c2_35 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-605.31201235; eV

Results 28931-28940 of 103542 (Search time: 0.017 seconds).