ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
4
5
6
7
8
9
10
...
17
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	3-May-2023	DIPy_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-553.75458891; Eh
	3-May-2023	Py_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-247.74043487; Eh
	24-Jul-2023	4_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1367.37275497; Eh
	24-Jul-2023	4_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.37273609; Eh

Results 61-70 of 161 (Search time: 0.001 seconds).