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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2023	5_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-305.70218612; Eh
	3-May-2023	4_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-404.59117641; Eh
	3-May-2023	6_TMU_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-787.73960191; Eh
	3-May-2023	3_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-687.72341943; Eh
	3-May-2023	5_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-306.97910667; Eh
	3-May-2023	TMS_cation_ex34_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVQZ/C	-407.68894683; Eh
	3-May-2023	TMS_cation_ex34_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-408.43735130; Eh
	24-Jun-2019	Mo-ts-3-5	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G* GENECP*	-1825.91596462; Eh
	24-Jun-2019	Mo-5	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G* GENECP*	-1825.95569644; Eh
	24-Jun-2019	Mo-ts-9-14	Artus Suarez, Lluis	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06	6-31+G* GENECP*	-1940.43939441; Eh

Results 41-50 of 484 (Search time: 0.001 seconds).