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Showing results 246846 to 246865 of 317984 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Dec-2021	H	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-
30-Jan-2021	H	Laconsay, Croix	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
4-Apr-2022	H	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	0.00000000000; Eh
5-Jul-2023	H	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60184020; Eh
29-Aug-2023	H	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-4610.58680997; Eh
9-Nov-2022	/H 1b	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D)	-1674.33287748; Eh
9-Feb-2023	/H 1b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G(D,P)	-1674.37997476; Eh
9-Nov-2022	/H 2b	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D)	-1674.37262456; Eh
9-Feb-2023	/H 2b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G(D,P)	-1674.41787937; Eh
9-Nov-2022	/H INT1b	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D)	-1674.31677719; Eh
9-Feb-2023	/H INT1b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G(D,P)	-1674.36348823; Eh
9-Nov-2022	/H TS1b	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	6-31G(D)	-1674.31084116; Eh
9-Feb-2023	/H TS1b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM062X	6-31G(D,P)	-1674.34433399; Eh
9-Nov-2022	/H TS2b	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	6-31G(D)	-1674.29807767; Eh
9-Feb-2023	/H TS2b	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RM062X	6-31G(D,P)	-1674.34433399; Eh
24-Jul-2023	H-_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-0.44561699; Eh
24-Jul-2023	H-_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-0.49607210; Eh
24-Jul-2023	H-_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-0.62131075; Eh
24-Jul-2023	H-_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-0.63573796; Eh
26-Feb-2023	H-Styr(NO)_complex_(Charged,_(FeC48N5H44O5)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	RB3LYP	GENECP	-2629.40106458; Eh

Showing results 246846 to 246865 of 317984 < previous next >