Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //b3lyp_molsimps Fe_oct_desorbed_2_//b3lyp_molsimps/Fe_oct_desorbed_2_ OOH//b3lyp_molsimps/Fe_oct_desorbed_2_/OOH HS Fe_oct_desorbed_2_OOH_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1965.813614; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Fe_oct_desorbed_2_//b3lyp_molsimps/Fe_oct_desorbed_2_ OH//b3lyp_molsimps/Fe_oct_desorbed_2_/OH HS Fe_oct_desorbed_2_OH_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1890.6686131; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Fe_41a_2_//b3lyp_molsimps/Fe_41a_2_ VAC//b3lyp_molsimps/Fe_41a_2_/VAC HS Fe_41a_2_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1513.8722382; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_16//b3lyp_molsimps/Ni_3a1_16 OH//b3lyp_molsimps/Ni_3a1_16/OH LS Ni_3a1_16_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1922.680913; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_35//b3lyp_molsimps/Ni_32a_35 VAC//b3lyp_molsimps/Ni_32a_35/VAC HS Ni_32a_35_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1321.1933992; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_34//b3lyp_molsimps/Ni_32a_34 VAC//b3lyp_molsimps/Ni_32a_34/VAC HS Ni_32a_34_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1380.1645172; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_34//b3lyp_molsimps/Ni_32a_34 OOH//b3lyp_molsimps/Ni_32a_34/OOH HS Ni_32a_34_OOH_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1531.1053101; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_24//b3lyp_molsimps/Ni_31a_24 VAC//b3lyp_molsimps/Ni_31a_24/VAC HS Ni_31a_24_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1349.2803367; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_28//b3lyp_molsimps/Ni_31a_28 OOH//b3lyp_molsimps/Ni_31a_28/OOH LS Ni_31a_28_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1748.5254805; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_28//b3lyp_molsimps/Ni_31a_28 OH//b3lyp_molsimps/Ni_31a_28/OH LS Ni_31a_28_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1673.3824803; Eh |
Results 381-390 of 954 (Search time: 0.002 seconds).
Discover
Subject