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Showing results 200952 to 200971 of 297975 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Jan-2021	B	Laconsay, Croix	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
9-Jan-2021	B	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-
4-Apr-2022	B	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-835.981661421; Eh
8-Jun-2020	B(OH)2B(OH)2_B3LYP	Chamkin, Aleksandr	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	DEF2TZVPP DEF2TZVPP/FIT	-2003.24305310; Eh
8-Jun-2020	B(OH)2B(OH)2_M06-L	Chamkin, Aleksandr	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RM06L	DEF2TZVPP DEF2TZVPP/FIT	-2003.06716204; Eh
9-Jan-2021	B-b	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D)	-
9-Jan-2021	B-TS	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-
9-Jan-2021	B-TS-b	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-31G(D)	-
3-May-2023	B1-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1760.62970189; Eh
3-May-2023	B1-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1756.00436293; Eh
3-May-2023	B1_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1760.63105052; Eh
3-May-2023	B1_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1756.00652181; Eh
7-Sep-2022	B1plus	Kojasoy, Volga	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-781.768820381; Eh
3-May-2023	B2-TS_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-1760.62307119; Eh
3-May-2023	B2-TS_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1756.00429870; Eh
10-Nov-2022	B2pin2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-508.031060965; Eh
7-Sep-2022	B2plus	Kojasoy, Volga	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-781.765889819; Eh
3-May-2023	B3-rot-TS_MeCN_optts	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-800.36139024; Eh
3-May-2023	B3-rot-TS_MeCN_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-797.40911452; Eh
3-May-2023	B3-TS_optts_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization TS	DFT	-	-800.55898348; Eh

Showing results 200952 to 200971 of 297975 < previous next >