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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2018 | Br-R4 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -209.111510495; Eh | ||||
27-Feb-2018 | B-OtBu | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -487.128328138; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n4-i1add-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1631.31566586; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-i1add-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.18482811; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-i1add-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1405.19630715; Eh | ||||
1-Dec-2017 | /Racemization/Int Int | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.397886704; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine cn-ptol-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -689.306315780; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1490.80703657; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1679.41560825; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -499.656947261; Eh |
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- 608 Homogeneous catalysis
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- 497 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
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- 447 Cyclic carbonates
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