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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3nh2 ch3nh2-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-250.495739362; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-776.574576633; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-452.085375600; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-899.103024496; Eh
	30-Sep-2021	/DCM/EG_LG_DCM nch33_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-174.529697853; Eh
	30-Sep-2021	/DCM/EG_LG_DCM c6h5_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-231.750896691; Eh
	30-Nov-2022	/Profiles/m-ZnZrOx m-ZnZrOx-r0506a	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-472.21566874; eV
	1-Mar-2022	Cu-4O-600K_10ps_1fs-19	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-378.96207126; eV
	1-Mar-2022	A1_mOS_2	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-880.16128778; eV
	1-Mar-2022	Co-4O-600K_10ps_1fs-09	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-382.38025045; eV

Results 60701-60710 of 104157 (Search time: 0.04 seconds).