ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
...
12
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Aug-2022	/Theozyme_G16 Theozyme_TS-7	Soysal, Esra Nur	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1496.77938063; Eh
	10-Aug-2022	/Theozyme_G16 Theozyme_TS-5	Soysal, Esra Nur	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1417.41776805; Eh
	10-Aug-2022	/Theozyme_G16 Theozyme_TS-6	Soysal, Esra Nur	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1454.29585120; Eh
	15-Jul-2022	/Water/M06-2X_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS4	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	6-311+G(D,P)	-1264.6094514; Eh
	15-Jul-2022	/Water/M06-2X_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS5	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	6-311+G(D,P)	-1568.812444; Eh
	15-Jul-2022	/Water/M06-2X_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS3	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM062X	6-311+G(D,P)	-1264.6177586; Eh
	15-Jul-2022	/Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RmPW1PW91	6-311+G(D,P)	-1264.8151557; Eh
	15-Jul-2022	/Chloroform/mPW1PW91_6-31+G(d,p) TS2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1264.54953585; Eh
	15-Jul-2022	/Theozyme intermediate_1	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1341.03959245; Eh
	15-Jul-2022	/Theozyme intermediate_2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1341.03966144; Eh

Results 21-30 of 115 (Search time: 0.001 seconds).