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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	coke_h1_	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-702.89731406; eV
	18-Sep-2019	coke_k5	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-639.99808250; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/IC_Me/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1878.31864583; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/IC_3/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1839.01065991; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 7	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.80541171; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01031679; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-559.471817386; Eh
	11-Apr-2021	/Diels_Alder ts-dma9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-997.746989298; Eh
	8-May-2017	Ru-1-05	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-357.29771868; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_2_3_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-932.69836528; eV

Results 4401-4410 of 104124 (Search time: 0.006 seconds).