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 Ni_31a_24//b3lyp_molsimps/Ni_31a_24 OOH//b3lyp_molsimps/Ni_31a_24/OOH LS Ni_31a_24_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 | -1500.2160527; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_24//b3lyp_molsimps/Ni_31a_24 OH//b3lyp_molsimps/Ni_31a_24/OH LS Ni_31a_24_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 | -1425.0589742; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_19//b3lyp_molsimps/Ni_31a_19 OOH//b3lyp_molsimps/Ni_31a_19/OOH LS Ni_31a_19_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 | -1839.5018585; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_19//b3lyp_molsimps/Ni_31a_19 VAC//b3lyp_molsimps/Ni_31a_19/VAC HS Ni_31a_19_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 | -1688.5880394; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_20//b3lyp_molsimps/Ni_31a_20 OH//b3lyp_molsimps/Ni_31a_20/OH LS Ni_31a_20_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 | -1748.3561921; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_oct_desorbed_3_//b3lyp_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_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 | -1641.7409968; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_3a1_28//b3lyp_molsimps/Mn_3a1_28 OH//b3lyp_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_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 | -1608.076069; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_35//b3lyp_molsimps/Mn_32a_35 VAC//b3lyp_molsimps/Mn_32a_35/VAC HS Mn_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 | -1255.8725256; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_34//b3lyp_molsimps/Mn_32a_34 OH//b3lyp_molsimps/Mn_32a_34/OH HS Mn_32a_34_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 | -1390.6342815; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_18//b3lyp_molsimps/Mn_31a_18 OOH//b3lyp_molsimps/Mn_31a_18/OOH HS Mn_31a_18_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 | -1625.208081; Eh |
Results 321-330 of 345 (Search time: 0.001 seconds).
Discover
Subject
Program name
- 345 Gaussian