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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/bp86 TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31+G(D,P)	-773.268573137; Eh
	11-Apr-2021	/N_sulfonylguanidine n1-ts2-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2347.19805434; Eh
	30-Jun-2020	i322304	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-171.97265172; eV
	30-Jun-2020	i322305	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.65802858; eV
	9-Nov-2018	/vacuum/complexes ometicl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1554.33053131; Eh
	9-Jun-2020	/Methylations MC2_diss+DMCdiss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1375.08827741; eV
	24-Feb-2020	/SupportingStructures/Benchmark/bp86 Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31+G(D,P)	-559.454204421; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/bp86 NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31+G(D,P)	-213.832127461; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points D_syn_to_Ddoubleprime_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1374783; Eh
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-372.65458374; eV

Results 3021-3030 of 103083 (Search time: 0.005 seconds).