ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
208
209
210
211
212
213
214
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/S7F/S7F_opt ts_f7_1ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3308.68669557; Eh
	29-Oct-2025	/S7F/S7F_opt ts_f7_1ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3308.69825116; Eh
	29-Oct-2025	/S7F/S7F_opt f7_1int1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3308.69959775; Eh
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH2CH2CH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-555.27061453; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-555.30802198; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-555.06183565; eV
	17-Jul-2025	/Pt5 Pt5-CH2CH2CH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-76.14450242; eV
	17-Jul-2025	/Pt5 Pt5-CH2CH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-75.64256297; eV
	17-Jul-2025	/Pt5 Pt5-CH2CH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-75.71009321; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH2CHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-556.03077577; eV

Results 2101-2110 of 2835 (Search time: 0.001 seconds).