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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2k-pad3/2k-pad3-25-ts-t5-t6 2k-pad3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.90791631; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-18-t3-boh3 2i-ptbu2cy-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.54168724; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-48-c-ref 2j-ptbu3-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1091.72854568; Eh | |||
 | 7-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-40-ts-t2-p1 3k-tbujohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3076.10669523; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-56-oh-ref 2j-ptbu3-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1168.71811780; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-40-ts-t2-p1 9d-mejohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2602.86644348; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-39-t2-lig 3d-cyjohnphos-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3381.70120711; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-62-t3ob-rh 3n-tbuxphos-62-t3ob-rh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.65154295; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-48-c-ref 3d-cyjohnphos-48-c-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1550.07678994; Eh | |||
 | 6-Aug-2024 | /3i-xphos/3i-xphos-02-ts-rxt-c1 3i-xphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.98634516; Eh |
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