ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2023	DIPEAH_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-370.73526355; Eh
3-May-2023	DIDMAP_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-687.50283131; Eh
3-May-2023	DIPy_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-554.02377075; Eh
3-May-2023	B3_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-800.56841514; Eh
3-May-2023	B1-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1760.62970189; Eh
3-May-2023	TMS_cation_gas_ex34_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-408.35693271; Eh
3-May-2023	9b_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-534.24462908; Eh
3-May-2023	B2-TS_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1760.62307119; Eh
3-May-2023	7_OTf_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1267.10376449; Eh
3-May-2023	7_DMAP_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-688.51142910; Eh

Results 51-60 of 101 (Search time: 0.001 seconds).