ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
39
40
41
42
43
44
45
...
55
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Mar-2021	/NEUTRAL 1adan-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-560.1033967; Eh
	28-Dec-2020	TS_Oa-transfer-CyH_protonated_(TS-2BH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.55598544; Eh
	10-Mar-2021	/ANIONIC/TS 1ames-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-855.558745270; Eh
	10-Mar-2021	/NEUTRAL 3pin2dan-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1490.3046394; Eh
	10-Mar-2021	/NEUTRAL 2c2pin-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1092.6500133; Eh
	28-Dec-2020	Zr(OH)(OOH)_conformer2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88319670; Eh
	28-Dec-2020	Zr(OOH)(OO)-diprotonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2043.99630787; Eh
	28-Dec-2020	dimer_Zr-(OOH)(OH)-Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3709.80230067; Eh
	28-Dec-2020	Zr-triaqua_(AHprima)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1970.67191421; Eh
	28-Dec-2020	Zr-hydroxo-H2O2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.89604460; Eh

Results 411-420 of 541 (Search time: 0.001 seconds).