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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_A2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.2877435; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_A1	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.2805399; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_A	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1341.7343149; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS3	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.259382; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.2385663; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS1	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1341.7215673; Eh
	6-Sep-2022	Extended Data Figure 10b	Dandu, Naveen; Rojas, Tomas; Ngo, Anh; Hla, Saw-Wai	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-3211.2164925; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS4	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.2536381; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS5	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1569.5962458; Eh
	15-Jul-2022	/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_C	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1265.2908356; Eh

Results 691-700 of 3511 (Search time: 0.003 seconds).