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 | //m06l_molsimps/Co_oct_desorbed_2_ OOH//m06l_molsimps/Co_oct_desorbed_2_/OOH LS Co_oct_desorbed_2_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 | -1987.3179848; Eh | ||||
25-Feb-2021 | //m06l_molsimps/Co_oct_desorbed_2_ OH//m06l_molsimps/Co_oct_desorbed_2_/OH LS Co_oct_desorbed_2_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 | -1912.1768442; Eh | ||||
25-Feb-2021 | Co_pbp_2_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 | -1836.3753216; 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_S1_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -3158.14629543; Eh | ||||
27-Sep-2021 | SCO_M06L_S2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UM06L | DEF2TZVP | -4399.59381990; 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_S3_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2TZVP | -2866.14747866; Eh | ||||
27-Sep-2021 | SCO_M06L_S4_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UM06L | DEF2TZVP | -2718.88790799; Eh |
Results 481-490 of 665 (Search time: 0.002 seconds).