ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1847
1848
1849
1850
1851
1852
1853
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jan-2020	TS1_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.206784738864; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m8-m-ZnZrOx-vac-ss-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.89081784; eV
	24-Apr-2020	Pd111_orth_small-bb	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-119.39080546; eV
	10-Jan-2020	TS1_M062X_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-3170.18591934; Eh
	10-Jan-2020	PCa_PM6_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.272409241574; Eh
	10-Jan-2020	HC_OCO2_n1_PM7_tol	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.256255435922; Eh
	10-Jan-2020	HC_OCO2_n1_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.273837473051; Eh
	10-Jan-2020	PCa_TMA_PM7_tol	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.267883431896; Eh
	10-Jan-2020	HC_Br_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.272320108387; Eh
	10-Jan-2020	PCa_TMA_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.282111555794; Eh

Results 18491-18500 of 103542 (Search time: 0.012 seconds).