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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2020	rol3_TS_HBr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.89395251; eV
	24-Feb-2020	/SupportingStructures/Benchmark/m06 Benzanaldehyde	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(D,P)	-345.362117462; Eh
	31-Jul-2020	AC_TS_CH3Br	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-701.48330926; eV
	31-Jul-2020	rol3_TS_BrCH	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-653.58119385; eV
	31-Jul-2020	rol3_TS_CH3Br	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-653.82089727; eV
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-376.91880843; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points TS2prime_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1397395; Eh
	30-Jul-2020	AC_CH2Br2-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-700.02515334; eV
	30-Jul-2020	AC_BrCH2-Pt-Br	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-700.88602602; eV
	30-Jul-2020	AC_BrCH2-Pt-Br-H2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 19501-19510 of 104510 (Search time: 0.013 seconds).