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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-21-t4/3y-me4tbuxphos-21-t4-orcasp 3y-me4tbuxphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.64084322; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-05-c2/3k-phjohnphos-05-c2-orcasp 3k-phjohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.34590349; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-22-c5/3p-sphos-22-c5-orcasp 3p-sphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.16689453; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-20-ts-t3-t4/3l-phdavephos-20-ts-t3-t4-opt 3l-phdavephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.49544162; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-02-ts-rxt-c1/3w-tbuxphos-02-ts-rxt-c1-opt 3w-tbuxphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2311.25193963; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-16-t2-h2o/9g-pet3-16-t2-h2o-opt 9g-pet3-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1494.81288968; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-04-ts-c1-c2/3i-pad3-04-ts-c1-c2-opt 3i-pad3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35408487; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2/unlig-pdoh2-04-ts-int1-int2-orcasp unlig-pdoh2-04-ts-int1-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.40433438; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne05-ec2/3h-ptbu3-6cne05-ec2-orcasp 3h_ptbu3_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.99049478; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-01-rxt/9f-pcpr3-01-rxt-orcasp 9f-pcpr3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.94967571; Eh |
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