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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-05-c2 3a-iprjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.76423008; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-25-ts-t5-t6 3k-tbujohnphos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.26555348; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-23-ts-c5-c6 2h-pcy2tbu-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1882.68923305; Eh | |||
 | 6-Aug-2024 | /3h-ruphos/3h-ruphos-08-c3-boh3 3h-ruphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2571.90002130; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-05-c2 9d-mejohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1721.06053624; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-03-c1 9g-pet3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.04891820; Eh | |||
 | 7-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-46-ub-ref 3k-tbujohnphos-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2794.63902341; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-25-ts-t5-t6 3b-phjohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.83723845; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-49-t-ref 2j-ptbu3-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1092.96575944; Eh | |||
 | 7-Aug-2024 | /3c-phdavephos/3c-phdavephos-21-t4 3c-phdavephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.52519424; Eh |
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