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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-09-c3/3d-pcpt3-09-c3-orcasp 3d-pcpt3-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.45631586; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-41-p1-boh3/9a-cbujohnphos-41-p1-boh3-opt 9a-cbujohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3071.33312335; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-07-ts-c2-c3/3u-tbumephos-07-ts-c2-c3-opt 3u-tbumephos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.73849682; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-12-ts-rxt-t1/9h-pme3-12-ts-rxt-t1-opt 9h-pme3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.78177822; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-17-ts-t2-t3/3i-pad3-17-ts-t2-t3-opt 3i-pad3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.67256750; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-05-c2/9f-pcpr3-05-c2-opt 9f-pcpr3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.55221611; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-21-t4/3e-pcy3-21-t4-opt 3e-pcy3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1709.98696657; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-04-ts-c1-c2/3f-pcy2tbu-04-ts-c1-c2-orcasp 3f-pcy2tbu-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.43679570; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-17-ts-t2-t3/9f-pcpr3-17-ts-t2-t3-orcasp 9f-pcpr3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.19359245; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-95-lpd0boh3/3e-pcy3-95-lpd0boh3-orcasp 3e-pcy3-95-lpd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1423.94143602; Eh |
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