ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
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_TA_TS1	Guo, Wentao	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RB3LYP	GENECP	-14577.8430934; Eh
	9-Jan-2024	ts-73prime	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	GEN	-2726.92522749; Eh
	9-Jan-2024	9	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	GEN	-2726.958753; Eh
	9-Jan-2024	ts-56	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	GEN	-3401.04855280; Eh
	9-Jan-2024	ts-57	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	GEN	-3401.05035786; Eh
	5-Jul-2023	TS_EF	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	DEF2SVP	-7963.60465656; Eh
	5-Jul-2023	TS_GH	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Minimum	RB3LYP	DEF2SVP	-7963.58772664; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	RB3LYP	6-31+G(D)	-2996.51423961; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	RB3LYP	6-31+G(D)	-2996.52089417; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequencies	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Minimum	RB3LYP	6-31+G(D)	-2996.52073803; Eh

Results 21-30 of 36 (Search time: 0.001 seconds).