ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
35
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Aug-2022	Py2b	Sanjosé-Orduna, Jesus	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31+G(D,P)	-1096.70317449; Eh
	9-Aug-2022	Py2a	Sanjosé-Orduna, Jesus	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31+G(D,P)	-1096.70761311; Eh
	9-Aug-2022	Py3	Sanjosé-Orduna, Jesus	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P)	-1096.15076009; Eh
	22-Aug-2022	/COOEt/triplet IM7_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.15624444; Eh
	22-Aug-2022	/COOEt/triplet IM10_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.25507653; Eh
	22-Aug-2022	/COOEt/triplet IM8_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2989.19804372; Eh
	22-Aug-2022	/COOEt/singlet IM9_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2551.90746046; Eh
	22-Aug-2022	/COOEt/triplet IM9_COOEt_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2551.91474297; Eh
	22-Aug-2022	/COOEt/singlet minorproduct_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-1218.61658440; Eh
	22-Aug-2022	/COOEt/singlet IM10_COOEt_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2989.25118067; Eh

Results 1-10 of 342 (Search time: 0.001 seconds).