ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
197
198
199
200
201
202
203
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt3-C3N4 Pt3-C3N4-CH2CHCH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-545.84344690; eV
	17-Jul-2025	/Pt2 Pt2-CH2CH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-62.83915081; eV
	29-Oct-2025	/S8F/S8F_sp sp_ts_f8_newts3oa_3	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3707.4583196; Eh
	13-May-2025	Int3ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2275.47696476; Eh
	13-May-2025	MECP3N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2275.46631495; Eh
	13-May-2025	MECP3N_singlet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D) GENECP	-2275.46631366; Eh
	29-Oct-2025	/S8F/S8F_sp f8_1int3oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3707.4905848; Eh
	17-Jul-2025	/Pt3-C3N4 Pt3-C3N4-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-545.33960494; eV
	17-Jul-2025	/Pt3-C3N4 Pt3-C3N4-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-544.92176087; eV
	17-Jul-2025	/Pt2 Pt2-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-63.73726372; eV

Results 1991-2000 of 2835 (Search time: 0.001 seconds).