ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
2
3
4
5
6
7
8
...
101
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Mar-2020	/M062X_BS1_optimized_structures m062_pha	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) GEN	-308.259205547; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures m062_pha_prod1f	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RM062X	6-31G(D,P) SDDALL GEN	-2741.22989676; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures m062_pha_ts1a	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D,P) SDDALL GEN	-2741.18617562; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures ga_m062x_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) GEN	-532.859368161; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures ga_m062x_dmadtsarr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D,P) SDDALL GEN	-2965.80086548; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures ga_m062x_dmadprod	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) SDDALL GEN	-2965.84133836; Eh
	3-Aug-2018	alkyne_revcat_simple	dos Passos Gomes, Gabriel	Gaussian; 16; EM64M-G16RevA.03	Geometry optimization Minimum	RM062X	-	-116.602735488; Eh
	3-Aug-2018	rev_TS_guaMe_2	dos Passos Gomes, Gabriel	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RM062X	-	-686.704648052; Eh
	3-Aug-2018	rev_TS_TBD_	dos Passos Gomes, Gabriel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-841.536499015; Eh
	29-Jun-2018	/upload/TBD B_TS_TBD	dos Passos Gomes, Gabriel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-841.537721311; Eh

Results 41-50 of 1009 (Search time: 0.001 seconds).