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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_5_//b3lyp_molsimps/Ru_31a_5_ VAC//b3lyp_molsimps/Ru_31a_5_/VAC LS Ru_31a_5_VAC_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 | -1486.4705156; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_6_//b3lyp_molsimps/Ru_31a_6_ OH//b3lyp_molsimps/Ru_31a_6_/OH LS Ru_31a_6_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 | -1408.6503695; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_30//b3lyp_molsimps/Ru_31a_30 VAC//b3lyp_molsimps/Ru_31a_30/VAC LS Ru_31a_30_VAC_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 | -1214.8686574; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_30//b3lyp_molsimps/Ru_31a_30 OOH//b3lyp_molsimps/Ru_31a_30/OOH LS Ru_31a_30_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 | -1365.8416346; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_2_//b3lyp_molsimps/Ru_31a_2_ OOH//b3lyp_molsimps/Ru_31a_2_/OOH LS Ru_31a_2_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 | -1807.0874496; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_30//b3lyp_molsimps/Ru_31a_30 OH//b3lyp_molsimps/Ru_31a_30/OH LS Ru_31a_30_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 | -1290.7061385; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_2_//b3lyp_molsimps/Ru_31a_2_ VAC//b3lyp_molsimps/Ru_31a_2_/VAC LS Ru_31a_2_VAC_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 | -1656.1272959; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_2_//b3lyp_molsimps/Ru_31a_2_ OH//b3lyp_molsimps/Ru_31a_2_/OH LS Ru_31a_2_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 | -1731.951483; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_20//b3lyp_molsimps/Ru_31a_20 OH//b3lyp_molsimps/Ru_31a_20/OH LS Ru_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 | -1672.978966; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_1_//b3lyp_molsimps/Ru_31a_1_ VAC//b3lyp_molsimps/Ru_31a_1_/VAC LS Ru_31a_1_VAC_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 | -1672.1409532; Eh |
Results 51-60 of 345 (Search time: 0.002 seconds).