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

Search

previous
1
...
5936
5937
5938
5939
5940
5941
5942
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jun-2020	c5_O_H2_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193730.504782; eV
	26-Jun-2020	c5_Zn_O1_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194129.154027; eV
	26-Jun-2020	c5-Ovac_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193261.759551; eV
	26-Jun-2020	c5_O_OH1_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-194147.468400; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-948.215526229; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-578.052011310; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-nh2_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-109.133310113; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-513.499676068; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-151.371900559; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-511.726742322; Eh

Results 59381-59390 of 104126 (Search time: 0.036 seconds).