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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	prodC-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-959.584271495; Eh
	30-Sep-2021	/Water/TS_water ch3ooh-nh3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-247.456192865; Eh
	22-Feb-2020	XIX	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2981.43050586; Eh
	22-Feb-2020	XIX_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2982.3123692; Eh
	17-Apr-2019	/Methylation_of_MeTDA2_to_MeTDA5 MeTDA2diss+DMC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1348.20245771; eV
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-848.887022197; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-772.487131135; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-711.674918763; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	CC-PVTZ	-635.280131205; Eh
	24-Feb-2020	/SupportingStructures/Profiles/PBEPBE/TS TS1W_PBEPBE	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	CC-PVTZ	-635.260370906; Eh

Results 681-690 of 104079 (Search time: 0.004 seconds).