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Showing results 193751 to 193770 of 318329 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2023	4_H-_at_carbon_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1368.27120993; Eh
24-Jul-2023	4_H-_at_carbon_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1368.27119171; Eh
24-Jul-2023	4_H-_at_carbon_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1367.36763669; Eh
24-Jul-2023	4_H-_at_carbon_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1368.33841609; Eh
24-Jul-2023	4_H-_at_carbon_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1368.33839018; Eh
24-Jul-2023	4_H-_at_carbon_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1367.43814096; Eh
24-Jul-2023	4_H-_at_phos_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1368.20423922; Eh
24-Jul-2023	4_H-_at_phos_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1368.20425154; Eh
24-Jul-2023	4_H-_at_phos_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1367.29693731; Eh
24-Jul-2023	4_H-_at_phos_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1368.26946211; Eh
24-Jul-2023	4_H-_at_phos_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1368.26944701; Eh
24-Jul-2023	4_H-_at_phos_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1367.36257553; Eh
3-May-2023	4_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-406.10575857; Eh
24-Jul-2023	4_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1367.59500100; Eh
24-Jul-2023	4_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-1367.59503661; Eh
24-Jul-2023	4_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-1366.72790241; Eh
27-Jul-2023	4_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-289.632224853; Eh
28-Jul-2023	4_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-289.632224853; Eh
17-Apr-2018	4_O2_dissotiation	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	-	-	-1210.81037481; eV
7-Dec-2021	4_prime	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-

Showing results 193751 to 193770 of 318329 < previous next >