ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Oct-2023	/fDavies_Ph_correct_isomer fDavies_Ph_CA_iso_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-14577.8599318; Eh
	6-Oct-2023	/fDavies_Ph_correct_isomer fDavies_Ph_TA_iso_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-14577.8509735; Eh
	6-Oct-2023	/fDavies_Ph_correct_isomer fDavies_Ph_cis_iso_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-14577.8790084; Eh
	6-Oct-2023	/fDavies_Ph_correct_isomer fDavies_Ph_CT_iso_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-14577.8726319; Eh
	6-Oct-2023	/fDavies_Ph_correct_isomer fDavies_Ph_TT_iso_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-14577.8650826; Eh
	20-Jul-2022	/Bach_iPr_system Bach_iPr_SM	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-1760.04747621; Eh
	20-Jul-2022	/Bach_iPr_system Bach_iPr_trans_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-4320.09035170; Eh
	20-Jul-2022	/Bach_eth_system Bach_eth_cis_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4280.76862866; Eh
	20-Jul-2022	/Bach_eth_system Bach_eth_trans_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-4280.77041309; Eh
	20-Jul-2022	/fDavies_Ph fDavies_Ph_CT_TS2	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	GENECP	-14577.8788407; Eh

Results 1-10 of 20 (Search time: 0.002 seconds).