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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/Ea-CO-CO-coupling-K+-cation Cu(100)-5x5-CO-CO-K+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-524.19583908; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt Edoubleprime_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.36766685; Eh
	22-Feb-2020	TSXII_XIV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.27408989; Eh
	22-Feb-2020	styrene	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-309.673002005; Eh
	22-Feb-2020	1a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-697.981886190; Eh
	22-Feb-2020	1a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.1478887; Eh
	6-May-2019	CP-1Pd-i23	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1117.94862977; eV
	6-May-2019	CP-1Pd-i35	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1087.64673042; eV
	6-May-2019	CP-1Pd-i02	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1103.54800399; eV
	6-May-2019	CP-2Pd-i17	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1108.29046749; eV

Results 581-590 of 104079 (Search time: 0.004 seconds).