ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-May-2021	/NBO pOiPr_Ei_TS_NBO	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	DEF2TZVPP	-
18-Sep-2019	/Profile_1 step_C	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-34.74659411; Eh
18-Sep-2019	/Profile_1 TS_C	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-34.72515028; Eh
7-May-2021	/NBO pOEt_Ei_TS_NBO	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	DEF2TZVPP	-
18-Sep-2019	/Profile_1 step_B	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZP; DZP; SZ	-34.78387269; Eh
7-May-2021	/NBO pOtBu_Ei_TS_NBO	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD	DEF2TZVPP	-
18-Sep-2019	/Profile_1 TS_B	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-34.73114135; Eh
18-Sep-2019	/Profile_2 step_H	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.93808950; Eh
18-Sep-2019	PhNCO	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP; SZ	-3.61343158; Eh
5-May-2023	/NBO7 dpip_Cu2_OH_TFA3_triplet_NBO7	Ieritano, Christian	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	DEF2TZVPP	-5826.106907; Eh

Results 1-10 of 482 (Search time: 0.001 seconds).