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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/Co_3a1_17 OH//m06l_molsimps/Co_3a1_17/OH LS Co_3a1_17_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 | -1744.7340515; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_3a1_13 OH//m06l_molsimps/Co_3a1_13/OH LS Co_3a1_13_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 | -1930.3834604; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_30 VAC//m06l_molsimps/Co_31a_30/VAC HS Co_31a_30_VAC_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 | -1266.0125239; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_30 OOH//m06l_molsimps/Co_31a_30/OOH LS Co_31a_30_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 | -1416.9588127; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_30 OH//m06l_molsimps/Co_31a_30/OH LS Co_31a_30_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 | -1341.8258208; Eh | |||
 | 27-Sep-2021 | SCO_M06L_S2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -4399.59704135; Eh | |||
| 27-Sep-2021 | SCO_M06L_S3_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2866.15647372; Eh | |||
| 27-Sep-2021 | SCO_M06L_S4_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2718.89914591; Eh | |||
| 27-Sep-2021 | SCO_M06L_S1_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -3158.14629543; Eh | |||
| 27-Sep-2021 | SCO_M06L_S5_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2708.79600453; Eh |
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