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 | //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ OOH//tpssh_molsimps/Cr_3a1_5_/OOH HS Cr_3a1_5_OOH_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 | -1629.99473656; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ VAC//tpssh_molsimps/Cr_3a1_5_/VAC LS Cr_3a1_5_VAC_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1478.94195518; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_oct_desorbed_3_//tpssh_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_VAC_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 | -1641.78445565; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ VAC//tpssh_molsimps/Cr_3a1_5_/VAC intmult Cr_3a1_5_VAC_intmult | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1478.99169068; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ OH//tpssh_molsimps/Cr_3a1_5_/OH HS Cr_3a1_5_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 | -1554.85879308; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 OOH//tpssh_molsimps/Fe_31a_27/OOH LS Fe_31a_27_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1565.07917787; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 VAC//tpssh_molsimps/Fe_31a_27/VAC HS Fe_31a_27_VAC_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 | -1414.13407026; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_31a_21//tpssh_molsimps/Ru_31a_21 VAC//tpssh_molsimps/Ru_31a_21/VAC LS Ru_31a_21_VAC_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1443.57015405; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_31a_21//tpssh_molsimps/Ru_31a_21 OH//tpssh_molsimps/Ru_31a_21/OH LS Ru_31a_21_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1519.39596422; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_oct_desorbed_1_//tpssh_molsimps/Co_oct_desorbed_1_ OOH//tpssh_molsimps/Co_oct_desorbed_1_/OOH LS Co_oct_desorbed_1_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -2003.49338988; Eh |
Results 1791-1800 of 2187 (Search time: 0.002 seconds).