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Showing results 192517 to 192536 of 318057 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Nov-2023	13DNG_NO3_C01_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1034.74072647; Eh
10-Nov-2023	13DNG_NO3_C02_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1034.74279874; Eh
10-Nov-2023	13DNG_NO3_C03_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization	-	def2-TZVPP	-1034.74060049; Eh
10-Nov-2023	13DNG_NO3_C04_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1034.74135413; Eh
4-Jun-2018	13F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2008.74394803; Eh
15-Jun-2021	14	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
7-Dec-2021	14	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-
27-Jul-2023	14_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-154.826223241; Eh
28-Jul-2023	14_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-154.826223241; Eh
27-Jul-2023	14_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-155.243369118; Eh
28-Jul-2023	14_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-155.243369118; Eh
4-Jun-2018	14DMF	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1855.23767832; Eh
4-Jun-2018	14F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2007.57055818; Eh
30-Jan-2021	14R_1_1	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
30-Jan-2021	14R_1_2	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
30-Jan-2021	14R_1_3	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
30-Jan-2021	14R_1_5	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
30-Jan-2021	14S_1_1	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
30-Jan-2021	14S_1_2	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
30-Jan-2021	14S_1_3	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-

Showing results 192517 to 192536 of 318057 < previous next >