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Showing results 244913 to 244932 of 297975 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-May-2021	M	Laconsay, Croix	Gaussian; 16; AS64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
6-Mar-2021	M-TS0-1	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1415.64263579; Eh
6-Mar-2021	M-TS0-2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1415.64178204; Eh
6-Mar-2021	M-TS0-2-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.82060875; Eh
6-Mar-2021	M-TS0-4-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.81910406; Eh
6-Mar-2021	M-TS0_-1-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.81643360; Eh
6-Mar-2021	M-TS0_-6-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1495.40342472; Eh
6-Mar-2021	M-TS2_-3	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1415.62088337; Eh
6-Mar-2021	M-TS2_-3-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.83680608; Eh
6-Mar-2021	M-TS4-5	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1494.23303556; Eh
6-Mar-2021	M-TS4_-5-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	UM06L	6-31G GENECP*	-1416.79753305; Eh
6-Mar-2021	M0	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1415.66992718; Eh
6-Mar-2021	M0-H2	Yin, Fangqian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31G GENECP*	-1416.84503537; Eh
21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_M06-2X_6-31plGd_chloroformSMD_opt_freque	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.45620484; Eh
21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-M-trs_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.44210165; Eh
21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-P-cis_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.45133140; Eh
21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-M-trs_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.45575776; Eh
21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.45109021; Eh
21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.43794515; Eh
21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-P-trs_M06-2X_6-31plGd_optI	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	6-31+G(D)	-4414.43413606; Eh

Showing results 244913 to 244932 of 297975 < previous next >