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

Search

previous
1
...
3393
3394
3395
3396
3397
3398
3399
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jan-2020	Reac_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.234558037038; Eh
	10-Jan-2020	TS1_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.206784738864; Eh
	10-Jan-2020	TS2_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.237762156552; 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
	21-Jun-2017	Cu-2522	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-221.06009188; eV
	21-Jun-2017	Cu-2621	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-225.38808934; eV
	21-Jun-2017	Rh-2101	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-355.18581294; eV
	21-Jun-2017	Ir-0101	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-411.95088406; eV
	21-Jun-2017	Pt-1011	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex	Geometry optimization	-	-	-299.55949751; eV
	21-Jun-2017	Rh-2122	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-369.38653187; eV

Results 33951-33960 of 104515 (Search time: 0.021 seconds).