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	B3_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-800.58960271; Eh
3-May-2023	6_OTf_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1366.17196147; Eh
3-May-2023	6_DMAP_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-787.57717767; Eh
3-May-2023	7_Bipy_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-801.35278228; Eh
3-May-2023	DIBipy_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-800.56759180; Eh
3-May-2023	7_Bipy_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-801.29051186; Eh
3-May-2023	DIPEA_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-370.26423409; Eh
3-May-2023	1_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1266.26398030; Eh
3-May-2023	7_TMU_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-688.67143423; Eh
3-May-2023	6_Py_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-653.79523581; Eh

Results 51-60 of 81 (Search time: 0.001 seconds).