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Showing results 194087 to 194106 of 318554 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-May-2023	6_OTf_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1366.18077487; Eh
3-May-2023	6_OTf_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-1363.28105064; Eh
27-Jul-2023	6_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-329.376772029; Eh
28-Jul-2023	6_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-329.376772029; Eh
3-May-2023	6_Py_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-653.79523581; Eh
3-May-2023	6_Py_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-651.36291274; Eh
3-May-2023	6_Py_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-653.86158122; Eh
3-May-2023	6_Py_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-651.43041187; Eh
21-Apr-2024	6_SP	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-2095.28247230; Eh
3-May-2023	6_TMU_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-787.73960191; Eh
3-May-2023	6_TMU_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-784.79785640; Eh
3-May-2023	6_TMU_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-787.80298781; Eh
3-May-2023	6_TMU_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DLPNO-CCSD(T)	aug-cc-pVTZ; aug-cc-pVTZ/C	-784.86207966; Eh
10-Nov-2022	6a	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-2097.35625833; Eh
15-Jun-2021	6a	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
30-Mar-2022	6a	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1358.19633325; Eh
4-Oct-2021	6a_7a_TSS_ACN_ACN	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
4-Oct-2021	6a_7a_TSS_DCM_DCM	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
4-Oct-2021	6a_7a_TSS_gas	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
4-Oct-2021	6a_ACN_ACN	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-

Showing results 194087 to 194106 of 318554 < previous next >