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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | //m06l_molsimps Cr_3a1_19//m06l_molsimps/Cr_3a1_19 OOH//m06l_molsimps/Cr_3a1_19/OOH HS Cr_3a1_19_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1756.4858046; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_19//m06l_molsimps/Cr_3a1_19 VAC//m06l_molsimps/Cr_3a1_19/VAC HS Cr_3a1_19_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1605.4872573; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_20//m06l_molsimps/Cr_3a1_20 OH//m06l_molsimps/Cr_3a1_20/OH HS Cr_3a1_20_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1665.3439861; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_20//m06l_molsimps/Cr_3a1_20 OOH//m06l_molsimps/Cr_3a1_20/OOH HS Cr_3a1_20_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1740.4775401; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_20//m06l_molsimps/Cr_3a1_20 VAC//m06l_molsimps/Cr_3a1_20/VAC HS Cr_3a1_20_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1589.4758875; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_21//m06l_molsimps/Cr_3a1_21 OH//m06l_molsimps/Cr_3a1_21/OH HS Cr_3a1_21_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1511.7137247; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_21//m06l_molsimps/Cr_3a1_21 OOH//m06l_molsimps/Cr_3a1_21/OOH HS Cr_3a1_21_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1586.8463655; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_21//m06l_molsimps/Cr_3a1_21 VAC//m06l_molsimps/Cr_3a1_21/VAC HS Cr_3a1_21_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1435.8447062; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 OH//m06l_molsimps/Cr_3a1_23/OH HS Cr_3a1_23_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1495.7044124; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 OOH//m06l_molsimps/Cr_3a1_23/OOH HS Cr_3a1_23_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1570.8346643; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 VAC//m06l_molsimps/Cr_3a1_23/VAC HS Cr_3a1_23_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1419.8339881; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_25//m06l_molsimps/Cr_3a1_25 OH//m06l_molsimps/Cr_3a1_25/OH HS Cr_3a1_25_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1622.3948225; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_25//m06l_molsimps/Cr_3a1_25 OOH//m06l_molsimps/Cr_3a1_25/OOH HS Cr_3a1_25_OOH_HSbm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1697.5309251; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_25//m06l_molsimps/Cr_3a1_25 VAC//m06l_molsimps/Cr_3a1_25/VAC HS Cr_3a1_25_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1546.5272144; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_26//m06l_molsimps/Cr_3a1_26 OH//m06l_molsimps/Cr_3a1_26/OH HS Cr_3a1_26_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1606.3863349; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_26//m06l_molsimps/Cr_3a1_26 OOH//m06l_molsimps/Cr_3a1_26/OOH HS Cr_3a1_26_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1681.5150328; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_26//m06l_molsimps/Cr_3a1_26 VAC//m06l_molsimps/Cr_3a1_26/VAC HS Cr_3a1_26_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1530.5167209; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_28//m06l_molsimps/Cr_3a1_28 OH//m06l_molsimps/Cr_3a1_28/OH HS Cr_3a1_28_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1590.3764062; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_28//m06l_molsimps/Cr_3a1_28 OOH//m06l_molsimps/Cr_3a1_28/OOH HS Cr_3a1_28_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1665.5064541; Eh | ||||
25-Feb-2021 | //m06l_molsimps Cr_3a1_28//m06l_molsimps/Cr_3a1_28 VAC//m06l_molsimps/Cr_3a1_28/VAC HS Cr_3a1_28_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1514.5057278; Eh |