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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-17-ts-t2-t3 3m-tbudavephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.17856349; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-20-ts-t3-t4 9b-cptjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.49895510; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-02-ts-rxt-c1 2i-ptbu2cy-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.13579876; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-12-ts-rxt-t1 3p-me4tbuxphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.27459492; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-27-ts-t2-xa 3n-tbuxphos-27-ts-t2-xa-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.61930554; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-51-tl-ref 3k-tbujohnphos-51-tl-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.60400278; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-pd3oac6 base-reactants-pd3oac6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1750.09027317; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-03-c1 3o-tbubrettphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.03275033; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-08-c3-boh3 3g-sphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.17403566; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-24-t5 2h-pcy2tbu-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.71111825; Eh |
Results 221-230 of 5215 (Search time: 0.002 seconds).