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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jan-2023 | 6-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1576.2366855; Eh | ||||
16-Jan-2023 | 5-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8467137; Eh | ||||
16-Jan-2023 | nitrobenzyl | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -361.1380361; Eh | ||||
16-Jan-2023 | 7-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1576.2348318; Eh | ||||
16-Jan-2023 | acetone | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh | ||||
16-Jan-2023 | ts-71-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1576.1968813; Eh | ||||
16-Jan-2023 | ts-89-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.0723776; Eh | ||||
16-Jan-2023 | ts-67-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3PW91 | DEF2SVP | -1576.22590543; Eh | ||||
16-Jan-2023 | ts-67-IRC | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1576.22309893; Eh | ||||
16-Jan-2023 | ts-45-IRC | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1525.86093206; Eh |
Results 1551-1560 of 1937 (Search time: 0.003 seconds).
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Subject
- 999 Homogeneous catalysis
- 968 Water splitting
- 417 Iron
- 248 Sodium
- 240 Spin crossover
- 177 Amides
- 161 Heterogeneous catalysis
- 148 Cooperative effects
- 148 Metalation
- 139 Reaction mechanisms
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