ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
179
180
181
182
183
184
185
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-A	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-477.93511786; eV
	9-Jun-2025	ss3-2e	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-3588.25691994; Eh
	9-Jun-2025	ss3-2H	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3588.96441500; Eh
	9-Jun-2025	ss2-H	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3588.48810673; Eh
	9-Jun-2025	ss2	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3588.00676890; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo1H_sept	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.33494667; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-C3H8-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-549.68437144; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C3H6-TS	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-525.96120828; eV
	13-May-2025	tpInt4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.64348069; Eh
	29-Oct-2025	/S9/S9_opt s9_int4o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-4005.47420927; Eh

Results 1811-1820 of 2835 (Search time: 0.001 seconds).