ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
84
85
86
87
88
89
90
...
258
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Oct-2021	/STEP-B/MeOH BneopBpin-OMe	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-898.243857237; Eh
	18-May-2023	TS_C-C_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2120.45460040; Eh
	11-Oct-2023	Zr6-Cl3_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4477.5984949; Eh
	18-May-2023	TS_B_-D	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2043.98563179; Eh
	18-May-2023	TSD2	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2044.02681979; Eh
	14-Oct-2021	/STEP-A/TFE B2neop2-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-743.714666520; Eh
	14-Oct-2021	/Bpin-Bdan TSA2-Bpin	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1766.68924456; Eh
	18-May-2023	C_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2044.02120286; Eh
	18-May-2023	B	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.45553523; Eh
	28-Jan-2023	H2O	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-76.4197374080; Eh

Results 861-870 of 2579 (Search time: 0.0 seconds).