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	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	6_OTf_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1363.27061102; Eh
3-May-2023	DIBipy_MeCN_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-797.43664408; Eh
3-May-2023	A2-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-798.52819983; Eh
3-May-2023	A3-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1514.09069020; 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

Results 151-160 of 216 (Search time: 0.001 seconds).