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	D1-TS_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-935.47590784; Eh
3-May-2023	C1_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-935.48771440; Eh
3-May-2023	DIBipy-chelation-TS_MeCN_optts	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-800.57989214; Eh
3-May-2023	DIBipy-flip-TS_MeCN_optts	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-800.51067623; Eh
3-May-2023	DIPy-rot-TS_MeCN_optts	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-553.99443999; Eh
3-May-2023	12_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1313.39756999; Eh
3-May-2023	10a_MeCN_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-397.50320990; Eh
3-May-2023	6_DMAP_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-787.51502107; Eh
3-May-2023	DIDMAP_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-687.50283131; Eh
3-May-2023	Bipy_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-494.30682530; Eh

Results 11-20 of 161 (Search time: 0.001 seconds).