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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 Ru_3a1_22//m06l_molsimps/Ru_3a1_22 VAC//m06l_molsimps/Ru_3a1_22/VAC LS Ru_3a1_22_VAC_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1581.0109616; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_22//m06l_molsimps/Ru_3a1_22 OOH//m06l_molsimps/Ru_3a1_22/OOH LS Ru_3a1_22_OOH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1731.971388; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_22//m06l_molsimps/Ru_3a1_22 OH//m06l_molsimps/Ru_3a1_22/OH LS Ru_3a1_22_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1656.838602; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_25//m06l_molsimps/Mn_31a_25 OOH//m06l_molsimps/Mn_31a_25/OOH HS Mn_31a_25_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 | -1715.116211; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_24//m06l_molsimps/Mn_31a_24 OH//m06l_molsimps/Mn_31a_24/OH HS Mn_31a_24_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 | -1359.6606431; Eh | |||
 | 28-Aug-2021 | Cr_31a_24_oh4_HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1341.99046699; Eh | |||
 | 28-Aug-2021 | Cr_31a_21_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1511.87461466; Eh | |||
 | 28-Aug-2021 | Cr_31a_20_oxo_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1664.88060215; Eh | |||
 | 28-Aug-2021 | Cr_31a_19_oh4_HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1681.32942607; Eh | |||
 | 28-Aug-2021 | Cr_31a_17_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1686.21411429; Eh |
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