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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_26//tpssh_molsimps/Co_3a1_26 OOH//tpssh_molsimps/Co_3a1_26/OOH LS Co_3a1_26_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 | -1740.35474854; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_22//tpssh_molsimps/Co_3a1_22 OOH//tpssh_molsimps/Co_3a1_22/OOH LS Co_3a1_22_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 | -1783.34478058; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_22//tpssh_molsimps/Co_3a1_22 OH//tpssh_molsimps/Co_3a1_22/OH LS Co_3a1_22_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 | -1708.20572330; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ OH//tpssh_molsimps/Ru_41a_3_/OH LS Ru_41a_3_OH_LS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1406.59393559; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ VAC//tpssh_molsimps/Ru_41a_3_/VAC LS Ru_41a_3_VAC_LS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1330.76314852; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ OOH//tpssh_molsimps/Ru_41a_3_/OOH LS Ru_41a_3_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 | -1481.73955006; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_4_//tpssh_molsimps/Cr_3a1_4_ VAC//tpssh_molsimps/Cr_3a1_4_/VAC HS//tpssh_molsimps/Cr_3a1_4_/VAC/HS forw Cr_3a1_4_VAC_HS-continue-f_3e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1632.65721411; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_4_//tpssh_molsimps/Cr_3a1_4_ OOH//tpssh_molsimps/Cr_3a1_4_/OOH HS Cr_3a1_4_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 | -1783.65538848; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_8_//tpssh_molsimps/Cr_3a1_8_ OH//tpssh_molsimps/Cr_3a1_8_/OH HS Cr_3a1_8_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 | -1742.49229147; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_13//tpssh_molsimps/Cr_3a1_13 OH//tpssh_molsimps/Cr_3a1_13/OH HS Cr_3a1_13_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 | -1871.88950757; Eh |
Results 1821-1830 of 2164 (Search time: 0.002 seconds).