ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
3
4
5
6
7
8
9
...
16
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jul-2022	/fDavies_Ph fDavies_Ph_trans_lactone	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-14577.9342630; Eh
	20-Jul-2022	/fDavies_Ph fDavies_Ph_TT_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RB3LYP	GENECP	-14577.8622587; Eh
	20-Jul-2022	/fDavies_Ph fDavies_Ph_TT_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GENECP	-14577.8843920; Eh
	20-Jul-2022	/TA_TT_energy_study Bach_iPr_TA_TS1_Me	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1788.58315082; Eh
	20-Jul-2022	/fDavies_Ph fDavies_Ph_TA_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RB3LYP	GENECP	-14577.8430934; Eh
	20-Jul-2022	/TA_TT_energy_study Bach_iPr_TA_TS1_I	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-1760.03506717; Eh
	20-Jul-2022	/TA_TT_energy_study Bach_iPr_TT_TS1_CBr3_log	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	GENECP	-9500.96821431; Eh
	20-Jul-2022	/TA_TT_energy_study Bach_iPr_TA_TS1_SiH3	Guo, Wentao	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	GENECP	-2039.96069488; Eh
	20-Jul-2022	/TA_TT_energy_study Bach_iPr_TT_TS1_SiH3	Guo, Wentao	Gaussian; 16; AS64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-2039.96302181; Eh
	20-Jul-2022	/TA_TT_energy_study Bach_iPr_TT_TS1_Cl	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-2208.86302262; Eh

Results 51-60 of 157 (Search time: 0.002 seconds).