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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3o-davephos/3o-davephos-25-ts-t5-t6/3o-davephos-25-ts-t5-t6-orcasp 3o-davephos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.18974233; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-45-p1-h2o/9d-mejohnphos-45-p1-h2o-orcasp 9d-mejohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2427.26340418; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-14-ts-t1-t2/3b-potol3-14-ts-t1-t2-orcasp 3b-potol3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.48391234; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-21-t4/3c-pipr3-21-t4-orcasp 3c-pipr3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1358.92832663; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee17-et2-h2o/3h-ptbu3-6omee17-et2-h2o-opt 3h_ptbu3_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.67975783; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-32-ts-xb-t3/3w-tbuxphos-32-ts-xb-t3-opt 3w-tbuxphos-32-ts-xb-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.52591325; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-55-tw-ref/3h-ptbu3-55-tw-ref-opt 3h-ptbu3-55-tw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1169.28206682; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome09-c3/3e-pcy3-6ome09-c3-opt 3e_pcy3_6ome09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.32638725; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-00-lpdoh2/3p-sphos-00-lpdoh2-opt 3p-sphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3561.06561494; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-99-lig/9f-pcpr3-99-lig-opt 9f-pcpr3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -692.274983511; Eh |
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