ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
68
69
70
71
72
73
74
...
255
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Mar-2021	/ANIONIC/TS 1aNpin-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-503.097177150; Eh
	10-Mar-2021	/ANIONIC/TS 1aPhF-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1611.74339404; Eh
	10-Mar-2021	/ANIONIC/TS 33dan-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1691.13346618; Eh
	10-Mar-2021	/ANIONIC/TS 1bpin-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-582.154586978; Eh
	10-Mar-2021	/NEUTRAL 2apindan-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-970.6930014; Eh
	10-Mar-2021	/NEUTRAL 1epin-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-489.1471187; Eh
	10-Mar-2021	/NEUTRAL 1apin-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-451.085659; Eh
	18-Jul-2021	/TS2_2a_ TS2_2a__Freq	Moreno Vicente, Antonio	ADF; 2018	Single point	PBE	TZP	-
	11-Oct-2023	Zr6-TS1-intra_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4484.762703; Eh
	10-Mar-2021	/ANIONIC/TS 1aPhF-aduct	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1611.77350145; Eh

Results 701-710 of 2546 (Search time: 0.001 seconds).