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Showing results 194425 to 194444 of 318841 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Jul-2021	A-TSS2	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
6-Mar-2021	A0	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.81336562; Eh
6-Mar-2021	A0-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1339.39562201; Eh
6-Mar-2021	A1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.84616664; Eh
6-Mar-2021	A1-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1339.43136153; Eh
3-May-2023	A1-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-1514.08078724; Eh
3-May-2023	A1-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1510.40082544; Eh
6-Mar-2021	A1_	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.83569158; Eh
3-May-2023	A1_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1514.08992566; Eh
3-May-2023	A1_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1510.41197917; Eh
6-Mar-2021	A2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.85632565; Eh
6-Mar-2021	A2-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1339.46006701; Eh
3-May-2023	A2-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-801.73316872; 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
6-Mar-2021	A3-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1339.43255760; Eh
3-May-2023	A3-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1514.09069020; Eh
3-May-2023	A3-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1510.41182528; Eh
6-Mar-2021	A3_-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1339.42582511; Eh
3-May-2023	A3_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-801.74778930; Eh
3-May-2023	A3_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-798.54167080; Eh

Showing results 194425 to 194444 of 318841 < previous next >