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	10a_MeCN_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-395.98484455; 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_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-784.51883987; Eh
3-May-2023	7_DMAP_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-685.61942681; Eh
3-May-2023	DIDMAP_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-684.72794771; Eh
3-May-2023	Bipy_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-492.40869343; Eh

Results 31-40 of 216 (Search time: 0.001 seconds).