ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
225
226
227
228
229
230
231
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1254.73345783; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CH2CH3-TS2-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1254.83956602; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CHCH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-554.65480801; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CHCH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-554.82300762; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CHCH3-C1_(H_migration)	Pan, Jie	vasp; 6.3.2; 27Jun22 (build Oct 21 2022 12:58:47) complex	Single point	DFT	-	-1256.09812238; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-CH2CHCH3-C2_(H_migration)	Pan, Jie	vasp; 6.3.2; 27Jun22 (build Oct 21 2022 12:58:47) complex	Single point	DFT	-	-1256.06387481; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-C3H6-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-546.25325215; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-C3H6-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-546.67927439; eV
	17-Jul-2025	/Pt2-Al2O3 Pt2-Al2O3-CH2CHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1256.05738092; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CHCHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-547.13348288; eV

Results 2271-2280 of 2835 (Search time: 0.001 seconds).